N-[[3-[2-amino-5-[2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]methyl]cyclohexanecarboxamide

C32H32F3N7O2S — CID 123672402

IUPACN-[[3-[2-amino-5-[2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]methyl]cyclohexanecarboxamide
SMILESNc1nc(-c2cccc(CNC(=O)C3CCCCC3)c2)c(-c2ccnc(Nc3ccc4c(c3)CN(C(=O)C(F)(F)F)CC4)n2)s1
InChIInChI=1S/C32H32F3N7O2S/c33-32(34,35)29(44)42-14-12-20-9-10-24(16-23(20)18-42)39-31-37-13-11-25(40-31)27-26(41-30(36)45-27)22-8-4-5-19(15-22)17-38-28(43)21-6-2-1-3-7-21/h4-5,8-11,13,15-16,21H,1-3,6-7,12,14,17-18H2,(H2,36,41)(H,38,43)(H,37,39,40)
InChIKeyWFGUQSXJWPDNKT-UHFFFAOYSA-N
MW635.72 g/mol
LogP6.24
Rot. Bonds7

About N-[[3-[2-amino-5-[2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]methyl]cyclohexanecarboxamide

N-[[3-[2-amino-5-[2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]methyl]cyclohexanecarboxamide (PubChem CID 123672402) has the molecular formula C32H32F3N7O2S and a molecular weight of 635.72 g/mol. Its IUPAC name is N-[[3-[2-amino-5-[2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]methyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[[3-[2-amino-5-[2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]methyl]cyclohexanecarboxamide
PubChem CID123672402
Molecular FormulaC32H32F3N7O2S
Molecular Weight635.72 g/mol
Exact Mass635.23
IUPAC NameN-[[3-[2-amino-5-[2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]methyl]cyclohexanecarboxamide
SMILESNc1nc(-c2cccc(CNC(=O)C3CCCCC3)c2)c(-c2ccnc(Nc3ccc4c(c3)CN(C(=O)C(F)(F)F)CC4)n2)s1
InChIInChI=1S/C32H32F3N7O2S/c33-32(34,35)29(44)42-14-12-20-9-10-24(16-23(20)18-42)39-31-37-13-11-25(40-31)27-26(41-30(36)45-27)22-8-4-5-19(15-22)17-38-28(43)21-6-2-1-3-7-21/h4-5,8-11,13,15-16,21H,1-3,6-7,12,14,17-18H2,(H2,36,41)(H,38,43)(H,37,39,40)
InChIKeyWFGUQSXJWPDNKT-UHFFFAOYSA-N
XLogP6.24
TPSA126.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.72
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[[3-[2-amino-5-[2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]methyl]cyclohexanecarboxamide with MolForge

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Related Compounds

N-[3-[2-amino-5-[2-[4-[3-(dimethylamino)propylamino]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]cyclohexanecarboxamide
CID 88956691
4-(3-phenylmethoxyphenyl)-5-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 58236674
N-[[3-[2-(cyclohexylamino)pyrimidin-4-yl]phenyl]methyl]cyclopropanecarboxamide
CID 90710188
N-[3-[2-amino-5-[2-[4-[3-(dimethylamino)propylamino]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-N-methylcyclohexanecarboxamide
CID 86652807
4-(3-aminophenyl)-N-(2-morpholin-4-ylethyl)-5-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 89410375
(3S)-N-[[3-(trifluoromethoxy)phenyl]methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide
CID 53495177
3-[(cyclohexanecarbonylamino)methyl]benzoic acid
CID 60895668
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)cyclohexanecarboxamide
CID 16942823
N-[[3-(furan-2-yl)phenyl]methyl]cyclohexanecarboxamide
CID 66990891
N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide
CID 110318230
N-[[3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide
CID 11567302
N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]cyclohexanecarboxamide
CID 72717997

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-amino-5-[2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]methyl]cyclohexanecarboxamide?
The IUPAC name of N-[[3-[2-amino-5-[2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]methyl]cyclohexanecarboxamide (CID 123672402) is N-[[3-[2-amino-5-[2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]methyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[[3-[2-amino-5-[2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]methyl]cyclohexanecarboxamide?
The canonical SMILES for N-[[3-[2-amino-5-[2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]methyl]cyclohexanecarboxamide is Nc1nc(-c2cccc(CNC(=O)C3CCCCC3)c2)c(-c2ccnc(Nc3ccc4c(c3)CN(C(=O)C(F)(F)F)CC4)n2)s1.
What is the InChIKey of N-[[3-[2-amino-5-[2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]methyl]cyclohexanecarboxamide?
The InChIKey is WFGUQSXJWPDNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N7O2S/c33-32(34,35)29(44)42-14-12-20-9-10-24(16-23(20)18-42)39-31-37-13-11-25(40-31)27-26(41-30(36)45-27)22-8-4-5-19(15-22)17-38-28(43)21-6-2-1-3-7-21/h4-5,8-11,13,15-16,21H,1-3,6-7,12,14,17-18H2,(H2,36,41)(H,38,43)(H,37,39,40).
What are the key properties of N-[[3-[2-amino-5-[2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]methyl]cyclohexanecarboxamide?
N-[[3-[2-amino-5-[2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]methyl]cyclohexanecarboxamide has a molecular weight of 635.72 g/mol, XLogP of 6.24, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-amino-5-[2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]methyl]cyclohexanecarboxamide is sourced from PubChem (CID 123672402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).