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

C29H34ClN7O2 — CID 122514593

IUPACtert-butyl N-[(1S,3R)-4-amino-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-benzylcarbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)[C@H]1CCC(N)[C@H](Nc2ncc(Cl)c(-c3n[nH]c4ccccc34)n2)C1
InChIInChI=1S/C29H34ClN7O2/c1-29(2,3)39-28(38)37(17-18-9-5-4-6-10-18)19-13-14-22(31)24(15-19)33-27-32-16-21(30)26(34-27)25-20-11-7-8-12-23(20)35-36-25/h4-12,16,19,22,24H,13-15,17,31H2,1-3H3,(H,35,36)(H,32,33,34)/t19-,22?,24+/m0/s1
InChIKeyDXTRILSBLGPKHU-ITPZNCDISA-N
MW548.09 g/mol
LogP5.77
Rot. Bonds6

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

tert-butyl N-[(1S,3R)-4-amino-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-benzylcarbamate (PubChem CID 122514593) has the molecular formula C29H34ClN7O2 and a molecular weight of 548.09 g/mol. Its IUPAC name is tert-butyl N-[(1S,3R)-4-amino-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-benzylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,3R)-4-amino-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-benzylcarbamate
PubChem CID122514593
Molecular FormulaC29H34ClN7O2
Molecular Weight548.09 g/mol
Exact Mass547.25
IUPAC Nametert-butyl N-[(1S,3R)-4-amino-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-benzylcarbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)[C@H]1CCC(N)[C@H](Nc2ncc(Cl)c(-c3n[nH]c4ccccc34)n2)C1
InChIInChI=1S/C29H34ClN7O2/c1-29(2,3)39-28(38)37(17-18-9-5-4-6-10-18)19-13-14-22(31)24(15-19)33-27-32-16-21(30)26(34-27)25-20-11-7-8-12-23(20)35-36-25/h4-12,16,19,22,24H,13-15,17,31H2,1-3H3,(H,35,36)(H,32,33,34)/t19-,22?,24+/m0/s1
InChIKeyDXTRILSBLGPKHU-ITPZNCDISA-N
XLogP5.77
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 ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3R)-4-amino-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-benzylcarbamate?
The IUPAC name of tert-butyl N-[(1S,3R)-4-amino-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-benzylcarbamate (CID 122514593) is tert-butyl N-[(1S,3R)-4-amino-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-benzylcarbamate.
What is the SMILES notation for tert-butyl N-[(1S,3R)-4-amino-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-benzylcarbamate?
The canonical SMILES for tert-butyl N-[(1S,3R)-4-amino-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-benzylcarbamate is CC(C)(C)OC(=O)N(Cc1ccccc1)[C@H]1CCC(N)[C@H](Nc2ncc(Cl)c(-c3n[nH]c4ccccc34)n2)C1.
What is the InChIKey of tert-butyl N-[(1S,3R)-4-amino-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-benzylcarbamate?
The InChIKey is DXTRILSBLGPKHU-ITPZNCDISA-N. The full InChI is InChI=1S/C29H34ClN7O2/c1-29(2,3)39-28(38)37(17-18-9-5-4-6-10-18)19-13-14-22(31)24(15-19)33-27-32-16-21(30)26(34-27)25-20-11-7-8-12-23(20)35-36-25/h4-12,16,19,22,24H,13-15,17,31H2,1-3H3,(H,35,36)(H,32,33,34)/t19-,22?,24+/m0/s1.
What are the key properties of tert-butyl N-[(1S,3R)-4-amino-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-benzylcarbamate?
tert-butyl N-[(1S,3R)-4-amino-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-benzylcarbamate has a molecular weight of 548.09 g/mol, XLogP of 5.77, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,3R)-4-amino-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-benzylcarbamate is sourced from PubChem (CID 122514593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).