[(3S)-4-(4-amino-5-chloro-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-4-iodo-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-iodo-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-2-[(2S)-2-methyl-4-[(1-methylcyclopropyl)methyl]piperazin-1-yl]pyridin-4-amine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-methyl-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;1-methylcyclopropane-1-carboxylic acid

C88H122Cl6I2N18O5 — CID 159979539

IUPAC[(3S)-4-(4-amino-5-chloro-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-4-iodo-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-iodo-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-2-[(2S)-2-methyl-4-[(1-methylcyclopropyl)methyl]piperazin-1-yl]pyridin-4-amine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-methyl-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;1-methylcyclopropane-1-carboxylic acid
SMILESCC1(C(=O)O)CC1.C[C@H]1CCCCN1c1cc(I)c(Cl)cn1.C[C@H]1CCCCN1c1ccc(Cl)cn1.C[C@H]1CN(C(=O)C2(C)CC2)CCN1c1cc(I)c(Cl)cn1.C[C@H]1CN(C(=O)C2(C)CC2)CCN1c1cc(N)c(Cl)cn1.C[C@H]1CN(CC2(C)CC2)CCN1c1cc(N)c(Cl)cn1.Cc1cc(N2CCN(C(=O)C3(C)CC3)C[C@@H]2C)ncc1Cl
InChIInChI=1S/C16H22ClN3O.C15H19ClIN3O.C15H21ClN4O.C15H23ClN4.C11H14ClIN2.C11H15ClN2.C5H8O2/c1-11-8-14(18-9-13(11)17)20-7-6-19(10-12(20)2)15(21)16(3)4-5-16;2*1-10-9-19(14(21)15(2)3-4-15)5-6-20(10)13-7-12(17)11(16)8-18-13;1-11-9-19(10-15(2)3-4-15)5-6-20(11)14-7-13(17)12(16)8-18-14;1-8-4-2-3-5-15(8)11-6-10(13)9(12)7-14-11;1-9-4-2-3-7-14(9)11-6-5-10(12)8-13-11;1-5(2-3-5)4(6)7/h8-9,12H,4-7,10H2,1-3H3;7-8,10H,3-6,9H2,1-2H3;7-8,10H,3-6,9H2,1-2H3,(H2,17,18);7-8,11H,3-6,9-10H2,1-2H3,(H2,17,18);6-8H,2-5H2,1H3;5-6,8-9H,2-4,7H2,1H3;2-3H2,1H3,(H,6,7)/t12-;2*10-;11-;8-;9-;/m000000./s1
InChIKeyOFORQEBGUOYJEU-AYSLEEDFSA-N
MW1978.59 g/mol
LogP18.54
Rot. Bonds12

About [(3S)-4-(4-amino-5-chloro-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-4-iodo-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-iodo-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-2-[(2S)-2-methyl-4-[(1-methylcyclopropyl)methyl]piperazin-1-yl]pyridin-4-amine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-methyl-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;1-methylcyclopropane-1-carboxylic acid

[(3S)-4-(4-amino-5-chloro-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-4-iodo-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-iodo-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-2-[(2S)-2-methyl-4-[(1-methylcyclopropyl)methyl]piperazin-1-yl]pyridin-4-amine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-methyl-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;1-methylcyclopropane-1-carboxylic acid (PubChem CID 159979539) has the molecular formula C88H122Cl6I2N18O5 and a molecular weight of 1978.59 g/mol. Its IUPAC name is [(3S)-4-(4-amino-5-chloro-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-4-iodo-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-iodo-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-2-[(2S)-2-methyl-4-[(1-methylcyclopropyl)methyl]piperazin-1-yl]pyridin-4-amine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-methyl-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;1-methylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name[(3S)-4-(4-amino-5-chloro-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-4-iodo-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-iodo-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-2-[(2S)-2-methyl-4-[(1-methylcyclopropyl)methyl]piperazin-1-yl]pyridin-4-amine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-methyl-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;1-methylcyclopropane-1-carboxylic acid
PubChem CID159979539
Molecular FormulaC88H122Cl6I2N18O5
Molecular Weight1978.59 g/mol
Exact Mass1974.61
IUPAC Name[(3S)-4-(4-amino-5-chloro-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-4-iodo-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-iodo-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-2-[(2S)-2-methyl-4-[(1-methylcyclopropyl)methyl]piperazin-1-yl]pyridin-4-amine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-methyl-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;1-methylcyclopropane-1-carboxylic acid
SMILESCC1(C(=O)O)CC1.C[C@H]1CCCCN1c1cc(I)c(Cl)cn1.C[C@H]1CCCCN1c1ccc(Cl)cn1.C[C@H]1CN(C(=O)C2(C)CC2)CCN1c1cc(I)c(Cl)cn1.C[C@H]1CN(C(=O)C2(C)CC2)CCN1c1cc(N)c(Cl)cn1.C[C@H]1CN(CC2(C)CC2)CCN1c1cc(N)c(Cl)cn1.Cc1cc(N2CCN(C(=O)C3(C)CC3)C[C@@H]2C)ncc1Cl
InChIInChI=1S/C16H22ClN3O.C15H19ClIN3O.C15H21ClN4O.C15H23ClN4.C11H14ClIN2.C11H15ClN2.C5H8O2/c1-11-8-14(18-9-13(11)17)20-7-6-19(10-12(20)2)15(21)16(3)4-5-16;2*1-10-9-19(14(21)15(2)3-4-15)5-6-20(10)13-7-12(17)11(16)8-18-13;1-11-9-19(10-15(2)3-4-15)5-6-20(11)14-7-13(17)12(16)8-18-14;1-8-4-2-3-5-15(8)11-6-10(13)9(12)7-14-11;1-9-4-2-3-7-14(9)11-6-5-10(12)8-13-11;1-5(2-3-5)4(6)7/h8-9,12H,4-7,10H2,1-3H3;7-8,10H,3-6,9H2,1-2H3;7-8,10H,3-6,9H2,1-2H3,(H2,17,18);7-8,11H,3-6,9-10H2,1-2H3,(H2,17,18);6-8H,2-5H2,1H3;5-6,8-9H,2-4,7H2,1H3;2-3H2,1H3,(H,6,7)/t12-;2*10-;11-;8-;9-;/m000000./s1
InChIKeyOFORQEBGUOYJEU-AYSLEEDFSA-N
XLogP18.54
TPSA250.29 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001978.59
LogP ≤ 518.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [(3S)-4-(4-amino-5-chloro-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-4-iodo-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-iodo-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-2-[(2S)-2-methyl-4-[(1-methylcyclopropyl)methyl]piperazin-1-yl]pyridin-4-amine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-methyl-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;1-methylcyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-4-(4-amino-5-chloro-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-4-iodo-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-iodo-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-2-[(2S)-2-methyl-4-[(1-methylcyclopropyl)methyl]piperazin-1-yl]pyridin-4-amine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-methyl-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;1-methylcyclopropane-1-carboxylic acid?
The IUPAC name of [(3S)-4-(4-amino-5-chloro-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-4-iodo-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-iodo-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-2-[(2S)-2-methyl-4-[(1-methylcyclopropyl)methyl]piperazin-1-yl]pyridin-4-amine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-methyl-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;1-methylcyclopropane-1-carboxylic acid (CID 159979539) is [(3S)-4-(4-amino-5-chloro-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-4-iodo-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-iodo-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-2-[(2S)-2-methyl-4-[(1-methylcyclopropyl)methyl]piperazin-1-yl]pyridin-4-amine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-methyl-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;1-methylcyclopropane-1-carboxylic acid.
What is the SMILES notation for [(3S)-4-(4-amino-5-chloro-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-4-iodo-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-iodo-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-2-[(2S)-2-methyl-4-[(1-methylcyclopropyl)methyl]piperazin-1-yl]pyridin-4-amine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-methyl-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;1-methylcyclopropane-1-carboxylic acid?
The canonical SMILES for [(3S)-4-(4-amino-5-chloro-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-4-iodo-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-iodo-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-2-[(2S)-2-methyl-4-[(1-methylcyclopropyl)methyl]piperazin-1-yl]pyridin-4-amine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-methyl-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;1-methylcyclopropane-1-carboxylic acid is CC1(C(=O)O)CC1.C[C@H]1CCCCN1c1cc(I)c(Cl)cn1.C[C@H]1CCCCN1c1ccc(Cl)cn1.C[C@H]1CN(C(=O)C2(C)CC2)CCN1c1cc(I)c(Cl)cn1.C[C@H]1CN(C(=O)C2(C)CC2)CCN1c1cc(N)c(Cl)cn1.C[C@H]1CN(CC2(C)CC2)CCN1c1cc(N)c(Cl)cn1.Cc1cc(N2CCN(C(=O)C3(C)CC3)C[C@@H]2C)ncc1Cl.
What is the InChIKey of [(3S)-4-(4-amino-5-chloro-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-4-iodo-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-iodo-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-2-[(2S)-2-methyl-4-[(1-methylcyclopropyl)methyl]piperazin-1-yl]pyridin-4-amine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-methyl-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;1-methylcyclopropane-1-carboxylic acid?
The InChIKey is OFORQEBGUOYJEU-AYSLEEDFSA-N. The full InChI is InChI=1S/C16H22ClN3O.C15H19ClIN3O.C15H21ClN4O.C15H23ClN4.C11H14ClIN2.C11H15ClN2.C5H8O2/c1-11-8-14(18-9-13(11)17)20-7-6-19(10-12(20)2)15(21)16(3)4-5-16;2*1-10-9-19(14(21)15(2)3-4-15)5-6-20(10)13-7-12(17)11(16)8-18-13;1-11-9-19(10-15(2)3-4-15)5-6-20(11)14-7-13(17)12(16)8-18-14;1-8-4-2-3-5-15(8)11-6-10(13)9(12)7-14-11;1-9-4-2-3-7-14(9)11-6-5-10(12)8-13-11;1-5(2-3-5)4(6)7/h8-9,12H,4-7,10H2,1-3H3;7-8,10H,3-6,9H2,1-2H3;7-8,10H,3-6,9H2,1-2H3,(H2,17,18);7-8,11H,3-6,9-10H2,1-2H3,(H2,17,18);6-8H,2-5H2,1H3;5-6,8-9H,2-4,7H2,1H3;2-3H2,1H3,(H,6,7)/t12-;2*10-;11-;8-;9-;/m000000./s1.
What are the key properties of [(3S)-4-(4-amino-5-chloro-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-4-iodo-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-iodo-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-2-[(2S)-2-methyl-4-[(1-methylcyclopropyl)methyl]piperazin-1-yl]pyridin-4-amine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-methyl-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;1-methylcyclopropane-1-carboxylic acid?
[(3S)-4-(4-amino-5-chloro-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-4-iodo-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-iodo-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-2-[(2S)-2-methyl-4-[(1-methylcyclopropyl)methyl]piperazin-1-yl]pyridin-4-amine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-methyl-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;1-methylcyclopropane-1-carboxylic acid has a molecular weight of 1978.59 g/mol, XLogP of 18.54, 12 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-(4-amino-5-chloro-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-4-iodo-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-iodo-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-2-[(2S)-2-methyl-4-[(1-methylcyclopropyl)methyl]piperazin-1-yl]pyridin-4-amine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-methyl-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;1-methylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 159979539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).