tert-butyl (3S)-4-(5-chloro-2-pyridinyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;5-chloro-2-fluoropyridine;(2S)-1-(5-chloro-4-iodo-2-pyridinyl)-2-methyl-4-propan-2-ylpiperazine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;5-chloro-2-[(2S)-2-methyl-4-propan-2-ylpiperazin-1-yl]pyridin-4-amine;(2S)-1-(5-chloro-4-methyl-2-pyridinyl)-2-methyl-4-propan-2-ylpiperazine;(2S)-1-(5-chloro-2-pyridinyl)-2-methyl-4-propan-2-ylpiperazine;(2S)-2-methylpiperidine

C100H155Cl7FIN22O4 — CID 159891631

IUPACtert-butyl (3S)-4-(5-chloro-2-pyridinyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;5-chloro-2-fluoropyridine;(2S)-1-(5-chloro-4-iodo-2-pyridinyl)-2-methyl-4-propan-2-ylpiperazine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;5-chloro-2-[(2S)-2-methyl-4-propan-2-ylpiperazin-1-yl]pyridin-4-amine;(2S)-1-(5-chloro-4-methyl-2-pyridinyl)-2-methyl-4-propan-2-ylpiperazine;(2S)-1-(5-chloro-2-pyridinyl)-2-methyl-4-propan-2-ylpiperazine;(2S)-2-methylpiperidine
SMILESCC(C)N1CCN(c2cc(I)c(Cl)cn2)[C@@H](C)C1.CC(C)N1CCN(c2cc(N)c(Cl)cn2)[C@@H](C)C1.CC(C)N1CCN(c2ccc(Cl)cn2)[C@@H](C)C1.C[C@H]1CCCCN1.C[C@H]1CCCCN1c1ccc(Cl)cn1.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ccc(Cl)cn1.Cc1cc(N2CCN(C(C)C)C[C@@H]2C)ncc1Cl.Fc1ccc(Cl)cn1
InChIInChI=1S/C15H22ClN3O2.C14H22ClN3.C13H19ClIN3.C13H21ClN4.C13H20ClN3.C11H15ClN2.C10H20N2O2.C6H13N.C5H3ClFN/c1-11-10-18(14(20)21-15(2,3)4)7-8-19(11)13-6-5-12(16)9-17-13;1-10(2)17-5-6-18(12(4)9-17)14-7-11(3)13(15)8-16-14;2*1-9(2)17-4-5-18(10(3)8-17)13-6-12(15)11(14)7-16-13;1-10(2)16-6-7-17(11(3)9-16)13-5-4-12(14)8-15-13;1-9-4-2-3-7-14(9)11-6-5-10(12)8-13-11;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-6-4-2-3-5-7-6;6-4-1-2-5(7)8-3-4/h5-6,9,11H,7-8,10H2,1-4H3;7-8,10,12H,5-6,9H2,1-4H3;6-7,9-10H,4-5,8H2,1-3H3;6-7,9-10H,4-5,8H2,1-3H3,(H2,15,16);4-5,8,10-11H,6-7,9H2,1-3H3;5-6,8-9H,2-4,7H2,1H3;8,11H,5-7H2,1-4H3;6-7H,2-5H2,1H3;1-3H/t11-;12-;2*10-;11-;9-;8-;6-;/m00000000./s1
InChIKeyNUVAVNUFJHGPBO-MHOKEQPOSA-N
MW2123.56 g/mol
LogP21.64
Rot. Bonds10

About tert-butyl (3S)-4-(5-chloro-2-pyridinyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;5-chloro-2-fluoropyridine;(2S)-1-(5-chloro-4-iodo-2-pyridinyl)-2-methyl-4-propan-2-ylpiperazine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;5-chloro-2-[(2S)-2-methyl-4-propan-2-ylpiperazin-1-yl]pyridin-4-amine;(2S)-1-(5-chloro-4-methyl-2-pyridinyl)-2-methyl-4-propan-2-ylpiperazine;(2S)-1-(5-chloro-2-pyridinyl)-2-methyl-4-propan-2-ylpiperazine;(2S)-2-methylpiperidine

tert-butyl (3S)-4-(5-chloro-2-pyridinyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;5-chloro-2-fluoropyridine;(2S)-1-(5-chloro-4-iodo-2-pyridinyl)-2-methyl-4-propan-2-ylpiperazine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;5-chloro-2-[(2S)-2-methyl-4-propan-2-ylpiperazin-1-yl]pyridin-4-amine;(2S)-1-(5-chloro-4-methyl-2-pyridinyl)-2-methyl-4-propan-2-ylpiperazine;(2S)-1-(5-chloro-2-pyridinyl)-2-methyl-4-propan-2-ylpiperazine;(2S)-2-methylpiperidine (PubChem CID 159891631) has the molecular formula C100H155Cl7FIN22O4 and a molecular weight of 2123.56 g/mol. Its IUPAC name is tert-butyl (3S)-4-(5-chloro-2-pyridinyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;5-chloro-2-fluoropyridine;(2S)-1-(5-chloro-4-iodo-2-pyridinyl)-2-methyl-4-propan-2-ylpiperazine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;5-chloro-2-[(2S)-2-methyl-4-propan-2-ylpiperazin-1-yl]pyridin-4-amine;(2S)-1-(5-chloro-4-methyl-2-pyridinyl)-2-methyl-4-propan-2-ylpiperazine;(2S)-1-(5-chloro-2-pyridinyl)-2-methyl-4-propan-2-ylpiperazine;(2S)-2-methylpiperidine.

Molecular Properties

Compound Nametert-butyl (3S)-4-(5-chloro-2-pyridinyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;5-chloro-2-fluoropyridine;(2S)-1-(5-chloro-4-iodo-2-pyridinyl)-2-methyl-4-propan-2-ylpiperazine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;5-chloro-2-[(2S)-2-methyl-4-propan-2-ylpiperazin-1-yl]pyridin-4-amine;(2S)-1-(5-chloro-4-methyl-2-pyridinyl)-2-methyl-4-propan-2-ylpiperazine;(2S)-1-(5-chloro-2-pyridinyl)-2-methyl-4-propan-2-ylpiperazine;(2S)-2-methylpiperidine
PubChem CID159891631
Molecular FormulaC100H155Cl7FIN22O4
Molecular Weight2123.56 g/mol
Exact Mass2118.95
IUPAC Nametert-butyl (3S)-4-(5-chloro-2-pyridinyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;5-chloro-2-fluoropyridine;(2S)-1-(5-chloro-4-iodo-2-pyridinyl)-2-methyl-4-propan-2-ylpiperazine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;5-chloro-2-[(2S)-2-methyl-4-propan-2-ylpiperazin-1-yl]pyridin-4-amine;(2S)-1-(5-chloro-4-methyl-2-pyridinyl)-2-methyl-4-propan-2-ylpiperazine;(2S)-1-(5-chloro-2-pyridinyl)-2-methyl-4-propan-2-ylpiperazine;(2S)-2-methylpiperidine
SMILESCC(C)N1CCN(c2cc(I)c(Cl)cn2)[C@@H](C)C1.CC(C)N1CCN(c2cc(N)c(Cl)cn2)[C@@H](C)C1.CC(C)N1CCN(c2ccc(Cl)cn2)[C@@H](C)C1.C[C@H]1CCCCN1.C[C@H]1CCCCN1c1ccc(Cl)cn1.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ccc(Cl)cn1.Cc1cc(N2CCN(C(C)C)C[C@@H]2C)ncc1Cl.Fc1ccc(Cl)cn1
InChIInChI=1S/C15H22ClN3O2.C14H22ClN3.C13H19ClIN3.C13H21ClN4.C13H20ClN3.C11H15ClN2.C10H20N2O2.C6H13N.C5H3ClFN/c1-11-10-18(14(20)21-15(2,3)4)7-8-19(11)13-6-5-12(16)9-17-13;1-10(2)17-5-6-18(12(4)9-17)14-7-11(3)13(15)8-16-14;2*1-9(2)17-4-5-18(10(3)8-17)13-6-12(15)11(14)7-16-13;1-10(2)16-6-7-17(11(3)9-16)13-5-4-12(14)8-15-13;1-9-4-2-3-7-14(9)11-6-5-10(12)8-13-11;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-6-4-2-3-5-7-6;6-4-1-2-5(7)8-3-4/h5-6,9,11H,7-8,10H2,1-4H3;7-8,10,12H,5-6,9H2,1-4H3;6-7,9-10H,4-5,8H2,1-3H3;6-7,9-10H,4-5,8H2,1-3H3,(H2,15,16);4-5,8,10-11H,6-7,9H2,1-3H3;5-6,8-9H,2-4,7H2,1H3;8,11H,5-7H2,1-4H3;6-7H,2-5H2,1H3;1-3H/t11-;12-;2*10-;11-;9-;8-;6-;/m00000000./s1
InChIKeyNUVAVNUFJHGPBO-MHOKEQPOSA-N
XLogP21.64
TPSA231.79 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds10
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002123.56
LogP ≤ 521.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl (3S)-4-(5-chloro-2-pyridinyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;5-chloro-2-fluoropyridine;(2S)-1-(5-chloro-4-iodo-2-pyridinyl)-2-methyl-4-propan-2-ylpiperazine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;5-chloro-2-[(2S)-2-methyl-4-propan-2-ylpiperazin-1-yl]pyridin-4-amine;(2S)-1-(5-chloro-4-methyl-2-pyridinyl)-2-methyl-4-propan-2-ylpiperazine;(2S)-1-(5-chloro-2-pyridinyl)-2-methyl-4-propan-2-ylpiperazine;(2S)-2-methylpiperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-(5-chloro-2-pyridinyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;5-chloro-2-fluoropyridine;(2S)-1-(5-chloro-4-iodo-2-pyridinyl)-2-methyl-4-propan-2-ylpiperazine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;5-chloro-2-[(2S)-2-methyl-4-propan-2-ylpiperazin-1-yl]pyridin-4-amine;(2S)-1-(5-chloro-4-methyl-2-pyridinyl)-2-methyl-4-propan-2-ylpiperazine;(2S)-1-(5-chloro-2-pyridinyl)-2-methyl-4-propan-2-ylpiperazine;(2S)-2-methylpiperidine?
The IUPAC name of tert-butyl (3S)-4-(5-chloro-2-pyridinyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;5-chloro-2-fluoropyridine;(2S)-1-(5-chloro-4-iodo-2-pyridinyl)-2-methyl-4-propan-2-ylpiperazine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;5-chloro-2-[(2S)-2-methyl-4-propan-2-ylpiperazin-1-yl]pyridin-4-amine;(2S)-1-(5-chloro-4-methyl-2-pyridinyl)-2-methyl-4-propan-2-ylpiperazine;(2S)-1-(5-chloro-2-pyridinyl)-2-methyl-4-propan-2-ylpiperazine;(2S)-2-methylpiperidine (CID 159891631) is tert-butyl (3S)-4-(5-chloro-2-pyridinyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;5-chloro-2-fluoropyridine;(2S)-1-(5-chloro-4-iodo-2-pyridinyl)-2-methyl-4-propan-2-ylpiperazine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;5-chloro-2-[(2S)-2-methyl-4-propan-2-ylpiperazin-1-yl]pyridin-4-amine;(2S)-1-(5-chloro-4-methyl-2-pyridinyl)-2-methyl-4-propan-2-ylpiperazine;(2S)-1-(5-chloro-2-pyridinyl)-2-methyl-4-propan-2-ylpiperazine;(2S)-2-methylpiperidine.
What is the SMILES notation for tert-butyl (3S)-4-(5-chloro-2-pyridinyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;5-chloro-2-fluoropyridine;(2S)-1-(5-chloro-4-iodo-2-pyridinyl)-2-methyl-4-propan-2-ylpiperazine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;5-chloro-2-[(2S)-2-methyl-4-propan-2-ylpiperazin-1-yl]pyridin-4-amine;(2S)-1-(5-chloro-4-methyl-2-pyridinyl)-2-methyl-4-propan-2-ylpiperazine;(2S)-1-(5-chloro-2-pyridinyl)-2-methyl-4-propan-2-ylpiperazine;(2S)-2-methylpiperidine?
The canonical SMILES for tert-butyl (3S)-4-(5-chloro-2-pyridinyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;5-chloro-2-fluoropyridine;(2S)-1-(5-chloro-4-iodo-2-pyridinyl)-2-methyl-4-propan-2-ylpiperazine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;5-chloro-2-[(2S)-2-methyl-4-propan-2-ylpiperazin-1-yl]pyridin-4-amine;(2S)-1-(5-chloro-4-methyl-2-pyridinyl)-2-methyl-4-propan-2-ylpiperazine;(2S)-1-(5-chloro-2-pyridinyl)-2-methyl-4-propan-2-ylpiperazine;(2S)-2-methylpiperidine is CC(C)N1CCN(c2cc(I)c(Cl)cn2)[C@@H](C)C1.CC(C)N1CCN(c2cc(N)c(Cl)cn2)[C@@H](C)C1.CC(C)N1CCN(c2ccc(Cl)cn2)[C@@H](C)C1.C[C@H]1CCCCN1.C[C@H]1CCCCN1c1ccc(Cl)cn1.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ccc(Cl)cn1.Cc1cc(N2CCN(C(C)C)C[C@@H]2C)ncc1Cl.Fc1ccc(Cl)cn1.
What is the InChIKey of tert-butyl (3S)-4-(5-chloro-2-pyridinyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;5-chloro-2-fluoropyridine;(2S)-1-(5-chloro-4-iodo-2-pyridinyl)-2-methyl-4-propan-2-ylpiperazine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;5-chloro-2-[(2S)-2-methyl-4-propan-2-ylpiperazin-1-yl]pyridin-4-amine;(2S)-1-(5-chloro-4-methyl-2-pyridinyl)-2-methyl-4-propan-2-ylpiperazine;(2S)-1-(5-chloro-2-pyridinyl)-2-methyl-4-propan-2-ylpiperazine;(2S)-2-methylpiperidine?
The InChIKey is NUVAVNUFJHGPBO-MHOKEQPOSA-N. The full InChI is InChI=1S/C15H22ClN3O2.C14H22ClN3.C13H19ClIN3.C13H21ClN4.C13H20ClN3.C11H15ClN2.C10H20N2O2.C6H13N.C5H3ClFN/c1-11-10-18(14(20)21-15(2,3)4)7-8-19(11)13-6-5-12(16)9-17-13;1-10(2)17-5-6-18(12(4)9-17)14-7-11(3)13(15)8-16-14;2*1-9(2)17-4-5-18(10(3)8-17)13-6-12(15)11(14)7-16-13;1-10(2)16-6-7-17(11(3)9-16)13-5-4-12(14)8-15-13;1-9-4-2-3-7-14(9)11-6-5-10(12)8-13-11;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-6-4-2-3-5-7-6;6-4-1-2-5(7)8-3-4/h5-6,9,11H,7-8,10H2,1-4H3;7-8,10,12H,5-6,9H2,1-4H3;6-7,9-10H,4-5,8H2,1-3H3;6-7,9-10H,4-5,8H2,1-3H3,(H2,15,16);4-5,8,10-11H,6-7,9H2,1-3H3;5-6,8-9H,2-4,7H2,1H3;8,11H,5-7H2,1-4H3;6-7H,2-5H2,1H3;1-3H/t11-;12-;2*10-;11-;9-;8-;6-;/m00000000./s1.
What are the key properties of tert-butyl (3S)-4-(5-chloro-2-pyridinyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;5-chloro-2-fluoropyridine;(2S)-1-(5-chloro-4-iodo-2-pyridinyl)-2-methyl-4-propan-2-ylpiperazine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;5-chloro-2-[(2S)-2-methyl-4-propan-2-ylpiperazin-1-yl]pyridin-4-amine;(2S)-1-(5-chloro-4-methyl-2-pyridinyl)-2-methyl-4-propan-2-ylpiperazine;(2S)-1-(5-chloro-2-pyridinyl)-2-methyl-4-propan-2-ylpiperazine;(2S)-2-methylpiperidine?
tert-butyl (3S)-4-(5-chloro-2-pyridinyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;5-chloro-2-fluoropyridine;(2S)-1-(5-chloro-4-iodo-2-pyridinyl)-2-methyl-4-propan-2-ylpiperazine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;5-chloro-2-[(2S)-2-methyl-4-propan-2-ylpiperazin-1-yl]pyridin-4-amine;(2S)-1-(5-chloro-4-methyl-2-pyridinyl)-2-methyl-4-propan-2-ylpiperazine;(2S)-1-(5-chloro-2-pyridinyl)-2-methyl-4-propan-2-ylpiperazine;(2S)-2-methylpiperidine has a molecular weight of 2123.56 g/mol, XLogP of 21.64, 10 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-(5-chloro-2-pyridinyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;5-chloro-2-fluoropyridine;(2S)-1-(5-chloro-4-iodo-2-pyridinyl)-2-methyl-4-propan-2-ylpiperazine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;5-chloro-2-[(2S)-2-methyl-4-propan-2-ylpiperazin-1-yl]pyridin-4-amine;(2S)-1-(5-chloro-4-methyl-2-pyridinyl)-2-methyl-4-propan-2-ylpiperazine;(2S)-1-(5-chloro-2-pyridinyl)-2-methyl-4-propan-2-ylpiperazine;(2S)-2-methylpiperidine is sourced from PubChem (CID 159891631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).