2-amino-N-[[(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]methyl]-1,3-thiazole-4-carboxamide

C29H27F2N7OS — CID 142287948

IUPAC2-amino-N-[[(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]methyl]-1,3-thiazole-4-carboxamide
SMILESNc1nc(C(=O)NCC2CCC[C@H](Nc3cc(-c4ccccc4)nc(-c4c[nH]c5c(F)cc(F)cc45)n3)C2)cs1
InChIInChI=1S/C29H27F2N7OS/c30-18-10-20-21(14-33-26(20)22(31)11-18)27-36-23(17-6-2-1-3-7-17)12-25(38-27)35-19-8-4-5-16(9-19)13-34-28(39)24-15-40-29(32)37-24/h1-3,6-7,10-12,14-16,19,33H,4-5,8-9,13H2,(H2,32,37)(H,34,39)(H,35,36,38)/t16?,19-/m0/s1
InChIKeyMWEAUUJMLXPITE-CVMIBEPCSA-N
MW559.65 g/mol
LogP6.01
Rot. Bonds7

About 2-amino-N-[[(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]methyl]-1,3-thiazole-4-carboxamide

2-amino-N-[[(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 142287948) has the molecular formula C29H27F2N7OS and a molecular weight of 559.65 g/mol. Its IUPAC name is 2-amino-N-[[(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-[[(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]methyl]-1,3-thiazole-4-carboxamide
PubChem CID142287948
Molecular FormulaC29H27F2N7OS
Molecular Weight559.65 g/mol
Exact Mass559.20
IUPAC Name2-amino-N-[[(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]methyl]-1,3-thiazole-4-carboxamide
SMILESNc1nc(C(=O)NCC2CCC[C@H](Nc3cc(-c4ccccc4)nc(-c4c[nH]c5c(F)cc(F)cc45)n3)C2)cs1
InChIInChI=1S/C29H27F2N7OS/c30-18-10-20-21(14-33-26(20)22(31)11-18)27-36-23(17-6-2-1-3-7-17)12-25(38-27)35-19-8-4-5-16(9-19)13-34-28(39)24-15-40-29(32)37-24/h1-3,6-7,10-12,14-16,19,33H,4-5,8-9,13H2,(H2,32,37)(H,34,39)(H,35,36,38)/t16?,19-/m0/s1
InChIKeyMWEAUUJMLXPITE-CVMIBEPCSA-N
XLogP6.01
TPSA121.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.65
LogP ≤ 56.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-amino-N-[[(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]methyl]-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-2-(4-methyl-1-piperazinyl)acetamide
CID 2430892
N-(2-(1H-indol-3-yl)ethyl)-2-(phenylamino)thiazole-4-carboxamide
CID 44069541
[3-[[[2-[2-methyl-4-(1,3-thiazole-4-carbonylamino)indol-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 164622908
N-[(1R)-4-amino-4-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]butyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 24861117
9-cyclopentyl-N-(4-(1-piperazinylcarbonyl)-1,3-thiazol-2-yl)-9H-pyrido[4',3':4,5]pyrrolo-[2,3-d]pyrimidin-2-amine
CID 58299994
1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]methyl]pyridine-3-carboxamide
CID 59362449
N-[(1R)-2-acetamido-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 59362487
N-[(1R)-2-amino-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 59362612
1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]pyridine-3-carboxamide
CID 59362645
US10030016, Example 6.11
CID 68160422
1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-(5-fluoro-3-methylindol-1-yl)ethanone
CID 71678807
1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-(6-fluoroindol-1-yl)ethanone
CID 71678979

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-amino-N-[[(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]methyl]-1,3-thiazole-4-carboxamide (CID 142287948) is 2-amino-N-[[(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-amino-N-[[(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-amino-N-[[(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]methyl]-1,3-thiazole-4-carboxamide is Nc1nc(C(=O)NCC2CCC[C@H](Nc3cc(-c4ccccc4)nc(-c4c[nH]c5c(F)cc(F)cc45)n3)C2)cs1.
What is the InChIKey of 2-amino-N-[[(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is MWEAUUJMLXPITE-CVMIBEPCSA-N. The full InChI is InChI=1S/C29H27F2N7OS/c30-18-10-20-21(14-33-26(20)22(31)11-18)27-36-23(17-6-2-1-3-7-17)12-25(38-27)35-19-8-4-5-16(9-19)13-34-28(39)24-15-40-29(32)37-24/h1-3,6-7,10-12,14-16,19,33H,4-5,8-9,13H2,(H2,32,37)(H,34,39)(H,35,36,38)/t16?,19-/m0/s1.
What are the key properties of 2-amino-N-[[(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]methyl]-1,3-thiazole-4-carboxamide?
2-amino-N-[[(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 559.65 g/mol, XLogP of 6.01, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 142287948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).