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

C29H32ClN7O4 — CID 118034015

IUPACtert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(4-nitrophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc([N+](=O)[O-])cc1)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3n[nH]c4ccccc34)n2)C1
InChIInChI=1S/C29H32ClN7O4/c1-29(2,3)41-28(38)36(17-18-11-13-20(14-12-18)37(39)40)21-8-6-7-19(15-21)32-27-31-16-23(30)26(33-27)25-22-9-4-5-10-24(22)34-35-25/h4-5,9-14,16,19,21H,6-8,15,17H2,1-3H3,(H,34,35)(H,31,32,33)/t19-,21+/m1/s1
InChIKeyMHCCXMFXCRGQHW-CTNGQTDRSA-N
MW578.07 g/mol
LogP6.74
Rot. Bonds7

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

tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(4-nitrophenyl)methyl]carbamate (PubChem CID 118034015) has the molecular formula C29H32ClN7O4 and a molecular weight of 578.07 g/mol. Its IUPAC name is tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(4-nitrophenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(4-nitrophenyl)methyl]carbamate
PubChem CID118034015
Molecular FormulaC29H32ClN7O4
Molecular Weight578.07 g/mol
Exact Mass577.22
IUPAC Nametert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(4-nitrophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc([N+](=O)[O-])cc1)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3n[nH]c4ccccc34)n2)C1
InChIInChI=1S/C29H32ClN7O4/c1-29(2,3)41-28(38)36(17-18-11-13-20(14-12-18)37(39)40)21-8-6-7-19(15-21)32-27-31-16-23(30)26(33-27)25-22-9-4-5-10-24(22)34-35-25/h4-5,9-14,16,19,21H,6-8,15,17H2,1-3H3,(H,34,35)(H,31,32,33)/t19-,21+/m1/s1
InChIKeyMHCCXMFXCRGQHW-CTNGQTDRSA-N
XLogP6.74
TPSA139.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.07
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(4-nitrophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(4-nitrophenyl)methyl]carbamate (CID 118034015) is tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(4-nitrophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(4-nitrophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(4-nitrophenyl)methyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccc([N+](=O)[O-])cc1)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3n[nH]c4ccccc34)n2)C1.
What is the InChIKey of tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(4-nitrophenyl)methyl]carbamate?
The InChIKey is MHCCXMFXCRGQHW-CTNGQTDRSA-N. The full InChI is InChI=1S/C29H32ClN7O4/c1-29(2,3)41-28(38)36(17-18-11-13-20(14-12-18)37(39)40)21-8-6-7-19(15-21)32-27-31-16-23(30)26(33-27)25-22-9-4-5-10-24(22)34-35-25/h4-5,9-14,16,19,21H,6-8,15,17H2,1-3H3,(H,34,35)(H,31,32,33)/t19-,21+/m1/s1.
What are the key properties of tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(4-nitrophenyl)methyl]carbamate?
tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(4-nitrophenyl)methyl]carbamate has a molecular weight of 578.07 g/mol, XLogP of 6.74, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(4-nitrophenyl)methyl]carbamate is sourced from PubChem (CID 118034015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).