tert-butyl N-[(5-amino-2-pyridinyl)methyl]-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(5-nitro-2-pyridinyl)methyl]carbamate

C58H66Cl2N14O6 — CID 160711336

IUPACtert-butyl N-[(5-amino-2-pyridinyl)methyl]-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(5-nitro-2-pyridinyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(N)cn1)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1.CC(C)(C)OC(=O)N(Cc1ccc([N+](=O)[O-])cn1)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIInChI=1S/C29H32ClN7O4.C29H34ClN7O2/c1-29(2,3)41-28(38)36(17-19-11-12-21(14-31-19)37(39)40)20-8-6-7-18(13-20)34-27-33-16-24(30)26(35-27)23-15-32-25-10-5-4-9-22(23)25;1-29(2,3)39-28(38)37(17-20-12-11-18(31)14-32-20)21-8-6-7-19(13-21)35-27-34-16-24(30)26(36-27)23-15-33-25-10-5-4-9-22(23)25/h4-5,9-12,14-16,18,20,32H,6-8,13,17H2,1-3H3,(H,33,34,35);4-5,9-12,14-16,19,21,33H,6-8,13,17,31H2,1-3H3,(H,34,35,36)/t18-,20+;19-,21+/m11/s1
InChIKeyRRWZJPVBQVDFOD-VRCJIAFKSA-N
MW1126.16 g/mol
LogP13.16
Rot. Bonds13

About tert-butyl N-[(5-amino-2-pyridinyl)methyl]-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(5-nitro-2-pyridinyl)methyl]carbamate

tert-butyl N-[(5-amino-2-pyridinyl)methyl]-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(5-nitro-2-pyridinyl)methyl]carbamate (PubChem CID 160711336) has the molecular formula C58H66Cl2N14O6 and a molecular weight of 1126.16 g/mol. Its IUPAC name is tert-butyl N-[(5-amino-2-pyridinyl)methyl]-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(5-nitro-2-pyridinyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5-amino-2-pyridinyl)methyl]-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(5-nitro-2-pyridinyl)methyl]carbamate
PubChem CID160711336
Molecular FormulaC58H66Cl2N14O6
Molecular Weight1126.16 g/mol
Exact Mass1124.47
IUPAC Nametert-butyl N-[(5-amino-2-pyridinyl)methyl]-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(5-nitro-2-pyridinyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(N)cn1)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1.CC(C)(C)OC(=O)N(Cc1ccc([N+](=O)[O-])cn1)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIInChI=1S/C29H32ClN7O4.C29H34ClN7O2/c1-29(2,3)41-28(38)36(17-19-11-12-21(14-31-19)37(39)40)20-8-6-7-18(13-20)34-27-33-16-24(30)26(35-27)23-15-32-25-10-5-4-9-22(23)25;1-29(2,3)39-28(38)37(17-20-12-11-18(31)14-32-20)21-8-6-7-19(13-21)35-27-34-16-24(30)26(36-27)23-15-33-25-10-5-4-9-22(23)25/h4-5,9-12,14-16,18,20,32H,6-8,13,17H2,1-3H3,(H,33,34,35);4-5,9-12,14-16,19,21,33H,6-8,13,17,31H2,1-3H3,(H,34,35,36)/t18-,20+;19-,21+/m11/s1
InChIKeyRRWZJPVBQVDFOD-VRCJIAFKSA-N
XLogP13.16
TPSA261.22 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001126.16
LogP ≤ 513.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(5-amino-2-pyridinyl)methyl]-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(5-nitro-2-pyridinyl)methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5-amino-2-pyridinyl)methyl]-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(5-nitro-2-pyridinyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(5-amino-2-pyridinyl)methyl]-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(5-nitro-2-pyridinyl)methyl]carbamate (CID 160711336) is tert-butyl N-[(5-amino-2-pyridinyl)methyl]-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(5-nitro-2-pyridinyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5-amino-2-pyridinyl)methyl]-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(5-nitro-2-pyridinyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(5-amino-2-pyridinyl)methyl]-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(5-nitro-2-pyridinyl)methyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccc(N)cn1)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1.CC(C)(C)OC(=O)N(Cc1ccc([N+](=O)[O-])cn1)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1.
What is the InChIKey of tert-butyl N-[(5-amino-2-pyridinyl)methyl]-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(5-nitro-2-pyridinyl)methyl]carbamate?
The InChIKey is RRWZJPVBQVDFOD-VRCJIAFKSA-N. The full InChI is InChI=1S/C29H32ClN7O4.C29H34ClN7O2/c1-29(2,3)41-28(38)36(17-19-11-12-21(14-31-19)37(39)40)20-8-6-7-18(13-20)34-27-33-16-24(30)26(35-27)23-15-32-25-10-5-4-9-22(23)25;1-29(2,3)39-28(38)37(17-20-12-11-18(31)14-32-20)21-8-6-7-19(13-21)35-27-34-16-24(30)26(36-27)23-15-33-25-10-5-4-9-22(23)25/h4-5,9-12,14-16,18,20,32H,6-8,13,17H2,1-3H3,(H,33,34,35);4-5,9-12,14-16,19,21,33H,6-8,13,17,31H2,1-3H3,(H,34,35,36)/t18-,20+;19-,21+/m11/s1.
What are the key properties of tert-butyl N-[(5-amino-2-pyridinyl)methyl]-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(5-nitro-2-pyridinyl)methyl]carbamate?
tert-butyl N-[(5-amino-2-pyridinyl)methyl]-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(5-nitro-2-pyridinyl)methyl]carbamate has a molecular weight of 1126.16 g/mol, XLogP of 13.16, 13 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5-amino-2-pyridinyl)methyl]-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(5-nitro-2-pyridinyl)methyl]carbamate is sourced from PubChem (CID 160711336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).