tert-butyl N-(5-nitro-2-pyridinyl)carbamate;5-chloro-2-[4-[(1S,2R)-2-propylcyclopropyl]piperidin-1-yl]pyrimidine;6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]pyridin-3-amine

C45H61Cl2N11O4 — CID 159077886

IUPACtert-butyl N-(5-nitro-2-pyridinyl)carbamate;5-chloro-2-[4-[(1S,2R)-2-propylcyclopropyl]piperidin-1-yl]pyrimidine;6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]pyridin-3-amine
SMILESCC(C)(C)OC(=O)Nc1ccc([N+](=O)[O-])cn1.CCC[C@@H]1C[C@@H]1C1CCN(c2ncc(Cl)cn2)CC1.Nc1ccc(CCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)nc1
InChIInChI=1S/C20H26ClN5.C15H22ClN3.C10H13N3O4/c21-16-11-24-20(25-12-16)26-8-6-14(7-9-26)19-10-15(19)2-1-3-18-5-4-17(22)13-23-18;1-2-3-12-8-14(12)11-4-6-19(7-5-11)15-17-9-13(16)10-18-15;1-10(2,3)17-9(14)12-8-5-4-7(6-11-8)13(15)16/h4-5,11-15,19H,1-3,6-10,22H2;9-12,14H,2-8H2,1H3;4-6H,1-3H3,(H,11,12,14)/t15-,19-;12-,14-;/m11./s1
InChIKeyKAMAOICAUNTLJW-WISOPKCZSA-N
MW890.96 g/mol
LogP10.10
Rot. Bonds12

About tert-butyl N-(5-nitro-2-pyridinyl)carbamate;5-chloro-2-[4-[(1S,2R)-2-propylcyclopropyl]piperidin-1-yl]pyrimidine;6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]pyridin-3-amine

tert-butyl N-(5-nitro-2-pyridinyl)carbamate;5-chloro-2-[4-[(1S,2R)-2-propylcyclopropyl]piperidin-1-yl]pyrimidine;6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]pyridin-3-amine (PubChem CID 159077886) has the molecular formula C45H61Cl2N11O4 and a molecular weight of 890.96 g/mol. Its IUPAC name is tert-butyl N-(5-nitro-2-pyridinyl)carbamate;5-chloro-2-[4-[(1S,2R)-2-propylcyclopropyl]piperidin-1-yl]pyrimidine;6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]pyridin-3-amine.

Molecular Properties

Compound Nametert-butyl N-(5-nitro-2-pyridinyl)carbamate;5-chloro-2-[4-[(1S,2R)-2-propylcyclopropyl]piperidin-1-yl]pyrimidine;6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]pyridin-3-amine
PubChem CID159077886
Molecular FormulaC45H61Cl2N11O4
Molecular Weight890.96 g/mol
Exact Mass889.43
IUPAC Nametert-butyl N-(5-nitro-2-pyridinyl)carbamate;5-chloro-2-[4-[(1S,2R)-2-propylcyclopropyl]piperidin-1-yl]pyrimidine;6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]pyridin-3-amine
SMILESCC(C)(C)OC(=O)Nc1ccc([N+](=O)[O-])cn1.CCC[C@@H]1C[C@@H]1C1CCN(c2ncc(Cl)cn2)CC1.Nc1ccc(CCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)nc1
InChIInChI=1S/C20H26ClN5.C15H22ClN3.C10H13N3O4/c21-16-11-24-20(25-12-16)26-8-6-14(7-9-26)19-10-15(19)2-1-3-18-5-4-17(22)13-23-18;1-2-3-12-8-14(12)11-4-6-19(7-5-11)15-17-9-13(16)10-18-15;1-10(2,3)17-9(14)12-8-5-4-7(6-11-8)13(15)16/h4-5,11-15,19H,1-3,6-10,22H2;9-12,14H,2-8H2,1H3;4-6H,1-3H3,(H,11,12,14)/t15-,19-;12-,14-;/m11./s1
InChIKeyKAMAOICAUNTLJW-WISOPKCZSA-N
XLogP10.10
TPSA191.31 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500890.96
LogP ≤ 510.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-nitro-2-pyridinyl)carbamate;5-chloro-2-[4-[(1S,2R)-2-propylcyclopropyl]piperidin-1-yl]pyrimidine;6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]pyridin-3-amine?
The IUPAC name of tert-butyl N-(5-nitro-2-pyridinyl)carbamate;5-chloro-2-[4-[(1S,2R)-2-propylcyclopropyl]piperidin-1-yl]pyrimidine;6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]pyridin-3-amine (CID 159077886) is tert-butyl N-(5-nitro-2-pyridinyl)carbamate;5-chloro-2-[4-[(1S,2R)-2-propylcyclopropyl]piperidin-1-yl]pyrimidine;6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]pyridin-3-amine.
What is the SMILES notation for tert-butyl N-(5-nitro-2-pyridinyl)carbamate;5-chloro-2-[4-[(1S,2R)-2-propylcyclopropyl]piperidin-1-yl]pyrimidine;6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]pyridin-3-amine?
The canonical SMILES for tert-butyl N-(5-nitro-2-pyridinyl)carbamate;5-chloro-2-[4-[(1S,2R)-2-propylcyclopropyl]piperidin-1-yl]pyrimidine;6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]pyridin-3-amine is CC(C)(C)OC(=O)Nc1ccc([N+](=O)[O-])cn1.CCC[C@@H]1C[C@@H]1C1CCN(c2ncc(Cl)cn2)CC1.Nc1ccc(CCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)nc1.
What is the InChIKey of tert-butyl N-(5-nitro-2-pyridinyl)carbamate;5-chloro-2-[4-[(1S,2R)-2-propylcyclopropyl]piperidin-1-yl]pyrimidine;6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]pyridin-3-amine?
The InChIKey is KAMAOICAUNTLJW-WISOPKCZSA-N. The full InChI is InChI=1S/C20H26ClN5.C15H22ClN3.C10H13N3O4/c21-16-11-24-20(25-12-16)26-8-6-14(7-9-26)19-10-15(19)2-1-3-18-5-4-17(22)13-23-18;1-2-3-12-8-14(12)11-4-6-19(7-5-11)15-17-9-13(16)10-18-15;1-10(2,3)17-9(14)12-8-5-4-7(6-11-8)13(15)16/h4-5,11-15,19H,1-3,6-10,22H2;9-12,14H,2-8H2,1H3;4-6H,1-3H3,(H,11,12,14)/t15-,19-;12-,14-;/m11./s1.
What are the key properties of tert-butyl N-(5-nitro-2-pyridinyl)carbamate;5-chloro-2-[4-[(1S,2R)-2-propylcyclopropyl]piperidin-1-yl]pyrimidine;6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]pyridin-3-amine?
tert-butyl N-(5-nitro-2-pyridinyl)carbamate;5-chloro-2-[4-[(1S,2R)-2-propylcyclopropyl]piperidin-1-yl]pyrimidine;6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]pyridin-3-amine has a molecular weight of 890.96 g/mol, XLogP of 10.10, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-nitro-2-pyridinyl)carbamate;5-chloro-2-[4-[(1S,2R)-2-propylcyclopropyl]piperidin-1-yl]pyrimidine;6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]pyridin-3-amine is sourced from PubChem (CID 159077886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).