tert-butyl N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate

C31H35ClN6O3 — CID 118034059

IUPACtert-butyl N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate
SMILESCC1(NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)CCCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIInChI=1S/C31H35ClN6O3/c1-30(2,3)41-29(40)36-20-13-11-19(12-14-20)27(39)38-31(4)15-7-8-21(16-31)35-28-34-18-24(32)26(37-28)23-17-33-25-10-6-5-9-22(23)25/h5-6,9-14,17-18,21,33H,7-8,15-16H2,1-4H3,(H,36,40)(H,38,39)(H,34,35,37)
InChIKeyCWEZZNVEFBKABB-UHFFFAOYSA-N
MW575.11 g/mol
LogP7.17
Rot. Bonds6

About tert-butyl N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate

tert-butyl N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate (PubChem CID 118034059) has the molecular formula C31H35ClN6O3 and a molecular weight of 575.11 g/mol. Its IUPAC name is tert-butyl N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate
PubChem CID118034059
Molecular FormulaC31H35ClN6O3
Molecular Weight575.11 g/mol
Exact Mass574.25
IUPAC Nametert-butyl N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate
SMILESCC1(NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)CCCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIInChI=1S/C31H35ClN6O3/c1-30(2,3)41-29(40)36-20-13-11-19(12-14-20)27(39)38-31(4)15-7-8-21(16-31)35-28-34-18-24(32)26(37-28)23-17-33-25-10-6-5-9-22(23)25/h5-6,9-14,17-18,21,33H,7-8,15-16H2,1-4H3,(H,36,40)(H,38,39)(H,34,35,37)
InChIKeyCWEZZNVEFBKABB-UHFFFAOYSA-N
XLogP7.17
TPSA121.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.11
LogP ≤ 57.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[4-[[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate;tert-butyl N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate
CID 158406852
tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate;tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate;methane
CID 160892215
tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate;deuterio(fluoro)methane;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;trans-(1S,3R)-3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]-1-methylcyclohexane-1,3-diamine
CID 157234886
5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide
CID 118426146
tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate
CID 118034097
tert-butyl 4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]piperazine-1-carboxylate
CID 123890157
tert-butyl 4-[[(1S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]piperazine-1-carboxylate
CID 129292911
1-(3-aminophenyl)-2-[4-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]ethanone;tert-butyl N-[3-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]acetyl]phenyl]carbamate;hydrochloride
CID 161056118
tert-butyl (2S)-2-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate
CID 129279056
4-amino-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]benzamide;ethane
CID 144832697
N-[(1R,5S)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 118034087
4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide;N'-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]oxamide;oxamic acid
CID 158630954

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate (CID 118034059) is tert-butyl N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate is CC1(NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)CCCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1.
What is the InChIKey of tert-butyl N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate?
The InChIKey is CWEZZNVEFBKABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN6O3/c1-30(2,3)41-29(40)36-20-13-11-19(12-14-20)27(39)38-31(4)15-7-8-21(16-31)35-28-34-18-24(32)26(37-28)23-17-33-25-10-6-5-9-22(23)25/h5-6,9-14,17-18,21,33H,7-8,15-16H2,1-4H3,(H,36,40)(H,38,39)(H,34,35,37).
What are the key properties of tert-butyl N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate?
tert-butyl N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate has a molecular weight of 575.11 g/mol, XLogP of 7.17, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 118034059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).