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 (2-methylpropan-2-yl)oxycarbonyl carbonate;cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine

C63H74Cl2N14O11 — CID 160552539

IUPACtert-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 (2-methylpropan-2-yl)oxycarbonyl carbonate;cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine
SMILESCC(C)(C)OC(=O)N(Cc1ccc([N+](=O)[O-])cn1)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.O=[N+]([O-])c1ccc(CN[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1
InChIInChI=1S/C29H32ClN7O4.C24H24ClN7O2.C10H18O5/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;25-21-14-29-24(31-23(21)20-13-28-22-7-2-1-6-19(20)22)30-16-5-3-4-15(10-16)26-11-17-8-9-18(12-27-17)32(33)34;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h4-5,9-12,14-16,18,20,32H,6-8,13,17H2,1-3H3,(H,33,34,35);1-2,6-9,12-16,26,28H,3-5,10-11H2,(H,29,30,31);1-6H3/t18-,20+;15-,16+;/m10./s1
InChIKeyQYGLDXOXSKKYIM-NKUPTVANSA-N
MW1274.28 g/mol
LogP14.71
Rot. Bonds14

About 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 (2-methylpropan-2-yl)oxycarbonyl carbonate;cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine

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 (2-methylpropan-2-yl)oxycarbonyl carbonate;cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine (PubChem CID 160552539) has the molecular formula C63H74Cl2N14O11 and a molecular weight of 1274.28 g/mol. Its IUPAC name is 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 (2-methylpropan-2-yl)oxycarbonyl carbonate;cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine.

Molecular Properties

Compound Nametert-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 (2-methylpropan-2-yl)oxycarbonyl carbonate;cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine
PubChem CID160552539
Molecular FormulaC63H74Cl2N14O11
Molecular Weight1274.28 g/mol
Exact Mass1272.50
IUPAC Nametert-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 (2-methylpropan-2-yl)oxycarbonyl carbonate;cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine
SMILESCC(C)(C)OC(=O)N(Cc1ccc([N+](=O)[O-])cn1)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.O=[N+]([O-])c1ccc(CN[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1
InChIInChI=1S/C29H32ClN7O4.C24H24ClN7O2.C10H18O5/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;25-21-14-29-24(31-23(21)20-13-28-22-7-2-1-6-19(20)22)30-16-5-3-4-15(10-16)26-11-17-8-9-18(12-27-17)32(33)34;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h4-5,9-12,14-16,18,20,32H,6-8,13,17H2,1-3H3,(H,33,34,35);1-2,6-9,12-16,26,28H,3-5,10-11H2,(H,29,30,31);1-6H3/t18-,20+;15-,16+;/m10./s1
InChIKeyQYGLDXOXSKKYIM-NKUPTVANSA-N
XLogP14.71
TPSA322.66 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001274.28
LogP ≤ 514.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 (2-methylpropan-2-yl)oxycarbonyl carbonate;cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine 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 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 (2-methylpropan-2-yl)oxycarbonyl carbonate;cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine?
The IUPAC name of 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 (2-methylpropan-2-yl)oxycarbonyl carbonate;cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine (CID 160552539) is 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 (2-methylpropan-2-yl)oxycarbonyl carbonate;cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine.
What is the SMILES notation for 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 (2-methylpropan-2-yl)oxycarbonyl carbonate;cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine?
The canonical SMILES for 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 (2-methylpropan-2-yl)oxycarbonyl carbonate;cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine is CC(C)(C)OC(=O)N(Cc1ccc([N+](=O)[O-])cn1)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.O=[N+]([O-])c1ccc(CN[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1.
What is the InChIKey of 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 (2-methylpropan-2-yl)oxycarbonyl carbonate;cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine?
The InChIKey is QYGLDXOXSKKYIM-NKUPTVANSA-N. The full InChI is InChI=1S/C29H32ClN7O4.C24H24ClN7O2.C10H18O5/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;25-21-14-29-24(31-23(21)20-13-28-22-7-2-1-6-19(20)22)30-16-5-3-4-15(10-16)26-11-17-8-9-18(12-27-17)32(33)34;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h4-5,9-12,14-16,18,20,32H,6-8,13,17H2,1-3H3,(H,33,34,35);1-2,6-9,12-16,26,28H,3-5,10-11H2,(H,29,30,31);1-6H3/t18-,20+;15-,16+;/m10./s1.
What are the key properties of 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 (2-methylpropan-2-yl)oxycarbonyl carbonate;cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine?
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 (2-methylpropan-2-yl)oxycarbonyl carbonate;cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine has a molecular weight of 1274.28 g/mol, XLogP of 14.71, 14 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 (2-methylpropan-2-yl)oxycarbonyl carbonate;cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine is sourced from PubChem (CID 160552539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).