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

C29H34ClN7O2 — CID 118034013

IUPACtert-butyl N-[(4-aminophenyl)methyl]-N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(N)cc1)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3n[nH]c4ccccc34)n2)C1
InChIInChI=1S/C29H34ClN7O2/c1-29(2,3)39-28(38)37(17-18-11-13-19(31)14-12-18)21-8-6-7-20(15-21)33-27-32-16-23(30)26(34-27)25-22-9-4-5-10-24(22)35-36-25/h4-5,9-14,16,20-21H,6-8,15,17,31H2,1-3H3,(H,35,36)(H,32,33,34)/t20-,21+/m1/s1
InChIKeyJZIQLLUSQFXKKR-RTWAWAEBSA-N
MW548.09 g/mol
LogP6.42
Rot. Bonds6

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

tert-butyl N-[(4-aminophenyl)methyl]-N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 118034013) has the molecular formula C29H34ClN7O2 and a molecular weight of 548.09 g/mol. Its IUPAC name is tert-butyl N-[(4-aminophenyl)methyl]-N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-aminophenyl)methyl]-N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
PubChem CID118034013
Molecular FormulaC29H34ClN7O2
Molecular Weight548.09 g/mol
Exact Mass547.25
IUPAC Nametert-butyl N-[(4-aminophenyl)methyl]-N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(N)cc1)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3n[nH]c4ccccc34)n2)C1
InChIInChI=1S/C29H34ClN7O2/c1-29(2,3)39-28(38)37(17-18-11-13-19(31)14-12-18)21-8-6-7-20(15-21)33-27-32-16-23(30)26(34-27)25-22-9-4-5-10-24(22)35-36-25/h4-5,9-14,16,20-21H,6-8,15,17,31H2,1-3H3,(H,35,36)(H,32,33,34)/t20-,21+/m1/s1
InChIKeyJZIQLLUSQFXKKR-RTWAWAEBSA-N
XLogP6.42
TPSA122.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.09
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-aminophenyl)methyl]-N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(4-aminophenyl)methyl]-N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate (CID 118034013) is tert-butyl N-[(4-aminophenyl)methyl]-N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-aminophenyl)methyl]-N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(4-aminophenyl)methyl]-N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccc(N)cc1)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3n[nH]c4ccccc34)n2)C1.
What is the InChIKey of tert-butyl N-[(4-aminophenyl)methyl]-N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The InChIKey is JZIQLLUSQFXKKR-RTWAWAEBSA-N. The full InChI is InChI=1S/C29H34ClN7O2/c1-29(2,3)39-28(38)37(17-18-11-13-19(31)14-12-18)21-8-6-7-20(15-21)33-27-32-16-23(30)26(34-27)25-22-9-4-5-10-24(22)35-36-25/h4-5,9-14,16,20-21H,6-8,15,17,31H2,1-3H3,(H,35,36)(H,32,33,34)/t20-,21+/m1/s1.
What are the key properties of tert-butyl N-[(4-aminophenyl)methyl]-N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?
tert-butyl N-[(4-aminophenyl)methyl]-N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 548.09 g/mol, XLogP of 6.42, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-aminophenyl)methyl]-N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 118034013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).