[1-(4-aminophenyl)-2,2-dimethylpropyl]-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid

C29H34ClN7O2 — CID 122514595

IUPAC[1-(4-aminophenyl)-2,2-dimethylpropyl]-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid
SMILESCC(C)(C)C(c1ccc(N)cc1)N(C(=O)O)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3n[nH]c4ccccc34)n2)C1
InChIInChI=1S/C29H34ClN7O2/c1-29(2,3)26(17-11-13-18(31)14-12-17)37(28(38)39)20-8-6-7-19(15-20)33-27-32-16-22(30)25(34-27)24-21-9-4-5-10-23(21)35-36-24/h4-5,9-14,16,19-20,26H,6-8,15,31H2,1-3H3,(H,35,36)(H,38,39)(H,32,33,34)/t19-,20+,26?/m1/s1
InChIKeyWFOLBYPUPGGHDS-YJIDZIMYSA-N
MW548.09 g/mol
LogP6.75
Rot. Bonds6

About [1-(4-aminophenyl)-2,2-dimethylpropyl]-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid

[1-(4-aminophenyl)-2,2-dimethylpropyl]-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid (PubChem CID 122514595) has the molecular formula C29H34ClN7O2 and a molecular weight of 548.09 g/mol. Its IUPAC name is [1-(4-aminophenyl)-2,2-dimethylpropyl]-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[1-(4-aminophenyl)-2,2-dimethylpropyl]-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid
PubChem CID122514595
Molecular FormulaC29H34ClN7O2
Molecular Weight548.09 g/mol
Exact Mass547.25
IUPAC Name[1-(4-aminophenyl)-2,2-dimethylpropyl]-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid
SMILESCC(C)(C)C(c1ccc(N)cc1)N(C(=O)O)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3n[nH]c4ccccc34)n2)C1
InChIInChI=1S/C29H34ClN7O2/c1-29(2,3)26(17-11-13-18(31)14-12-17)37(28(38)39)20-8-6-7-19(15-20)33-27-32-16-22(30)25(34-27)24-21-9-4-5-10-23(21)35-36-24/h4-5,9-14,16,19-20,26H,6-8,15,31H2,1-3H3,(H,35,36)(H,38,39)(H,32,33,34)/t19-,20+,26?/m1/s1
InChIKeyWFOLBYPUPGGHDS-YJIDZIMYSA-N
XLogP6.75
TPSA133.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.09
LogP ≤ 56.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(4-aminophenyl)-2,2-dimethylpropyl]-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid?
The IUPAC name of [1-(4-aminophenyl)-2,2-dimethylpropyl]-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid (CID 122514595) is [1-(4-aminophenyl)-2,2-dimethylpropyl]-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid.
What is the SMILES notation for [1-(4-aminophenyl)-2,2-dimethylpropyl]-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid?
The canonical SMILES for [1-(4-aminophenyl)-2,2-dimethylpropyl]-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid is CC(C)(C)C(c1ccc(N)cc1)N(C(=O)O)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3n[nH]c4ccccc34)n2)C1.
What is the InChIKey of [1-(4-aminophenyl)-2,2-dimethylpropyl]-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid?
The InChIKey is WFOLBYPUPGGHDS-YJIDZIMYSA-N. The full InChI is InChI=1S/C29H34ClN7O2/c1-29(2,3)26(17-11-13-18(31)14-12-17)37(28(38)39)20-8-6-7-19(15-20)33-27-32-16-22(30)25(34-27)24-21-9-4-5-10-23(21)35-36-24/h4-5,9-14,16,19-20,26H,6-8,15,31H2,1-3H3,(H,35,36)(H,38,39)(H,32,33,34)/t19-,20+,26?/m1/s1.
What are the key properties of [1-(4-aminophenyl)-2,2-dimethylpropyl]-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid?
[1-(4-aminophenyl)-2,2-dimethylpropyl]-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid has a molecular weight of 548.09 g/mol, XLogP of 6.75, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-aminophenyl)-2,2-dimethylpropyl]-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 122514595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).