[4-(tert-butylamino)phenyl]methyl-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid

C29H34ClN7O2 — CID 122514594

IUPAC[4-(tert-butylamino)phenyl]methyl-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid
SMILESCC(C)(C)Nc1ccc(CN(C(=O)O)[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4n[nH]c5ccccc45)n3)C2)cc1
InChIInChI=1S/C29H34ClN7O2/c1-29(2,3)34-19-13-11-18(12-14-19)17-37(28(38)39)21-8-6-7-20(15-21)32-27-31-16-23(30)26(33-27)25-22-9-4-5-10-24(22)35-36-25/h4-5,9-14,16,20-21,34H,6-8,15,17H2,1-3H3,(H,35,36)(H,38,39)(H,31,32,33)/t20-,21+/m1/s1
InChIKeyIOGTYNNHXKBYNA-RTWAWAEBSA-N
MW548.09 g/mol
LogP6.79
Rot. Bonds7

About [4-(tert-butylamino)phenyl]methyl-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid

[4-(tert-butylamino)phenyl]methyl-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid (PubChem CID 122514594) has the molecular formula C29H34ClN7O2 and a molecular weight of 548.09 g/mol. Its IUPAC name is [4-(tert-butylamino)phenyl]methyl-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[4-(tert-butylamino)phenyl]methyl-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid
PubChem CID122514594
Molecular FormulaC29H34ClN7O2
Molecular Weight548.09 g/mol
Exact Mass547.25
IUPAC Name[4-(tert-butylamino)phenyl]methyl-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid
SMILESCC(C)(C)Nc1ccc(CN(C(=O)O)[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4n[nH]c5ccccc45)n3)C2)cc1
InChIInChI=1S/C29H34ClN7O2/c1-29(2,3)34-19-13-11-18(12-14-19)17-37(28(38)39)21-8-6-7-20(15-21)32-27-31-16-23(30)26(33-27)25-22-9-4-5-10-24(22)35-36-25/h4-5,9-14,16,20-21,34H,6-8,15,17H2,1-3H3,(H,35,36)(H,38,39)(H,31,32,33)/t20-,21+/m1/s1
InChIKeyIOGTYNNHXKBYNA-RTWAWAEBSA-N
XLogP6.79
TPSA119.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.09
LogP ≤ 56.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(tert-butylamino)phenyl]methyl-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid?
The IUPAC name of [4-(tert-butylamino)phenyl]methyl-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid (CID 122514594) is [4-(tert-butylamino)phenyl]methyl-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid.
What is the SMILES notation for [4-(tert-butylamino)phenyl]methyl-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid?
The canonical SMILES for [4-(tert-butylamino)phenyl]methyl-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid is CC(C)(C)Nc1ccc(CN(C(=O)O)[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4n[nH]c5ccccc45)n3)C2)cc1.
What is the InChIKey of [4-(tert-butylamino)phenyl]methyl-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid?
The InChIKey is IOGTYNNHXKBYNA-RTWAWAEBSA-N. The full InChI is InChI=1S/C29H34ClN7O2/c1-29(2,3)34-19-13-11-18(12-14-19)17-37(28(38)39)21-8-6-7-20(15-21)32-27-31-16-23(30)26(33-27)25-22-9-4-5-10-24(22)35-36-25/h4-5,9-14,16,20-21,34H,6-8,15,17H2,1-3H3,(H,35,36)(H,38,39)(H,31,32,33)/t20-,21+/m1/s1.
What are the key properties of [4-(tert-butylamino)phenyl]methyl-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid?
[4-(tert-butylamino)phenyl]methyl-[(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 6.79, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(tert-butylamino)phenyl]methyl-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 122514594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).