2-amino-N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide

C25H24F2N8OS — CID 138747919

IUPAC2-amino-N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide
SMILESCn1ccc2c(N[C@@H]3CCC[C@H](NC(=O)c4csc(N)n4)C3)nc(-c3c[nH]c4c(F)cc(F)cc34)nc21
InChIInChI=1S/C25H24F2N8OS/c1-35-6-5-15-21(30-13-3-2-4-14(9-13)31-24(36)19-11-37-25(28)32-19)33-22(34-23(15)35)17-10-29-20-16(17)7-12(26)8-18(20)27/h5-8,10-11,13-14,29H,2-4,9H2,1H3,(H2,28,32)(H,31,36)(H,30,33,34)/t13-,14+/m1/s1
InChIKeyYBKCAZXBPAGIIE-KGLIPLIRSA-N
MW522.59 g/mol
LogP4.59
Rot. Bonds5

About 2-amino-N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide

2-amino-N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide (PubChem CID 138747919) has the molecular formula C25H24F2N8OS and a molecular weight of 522.59 g/mol. Its IUPAC name is 2-amino-N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide
PubChem CID138747919
Molecular FormulaC25H24F2N8OS
Molecular Weight522.59 g/mol
Exact Mass522.18
IUPAC Name2-amino-N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide
SMILESCn1ccc2c(N[C@@H]3CCC[C@H](NC(=O)c4csc(N)n4)C3)nc(-c3c[nH]c4c(F)cc(F)cc34)nc21
InChIInChI=1S/C25H24F2N8OS/c1-35-6-5-15-21(30-13-3-2-4-14(9-13)31-24(36)19-11-37-25(28)32-19)33-22(34-23(15)35)17-10-29-20-16(17)7-12(26)8-18(20)27/h5-8,10-11,13-14,29H,2-4,9H2,1H3,(H2,28,32)(H,31,36)(H,30,33,34)/t13-,14+/m1/s1
InChIKeyYBKCAZXBPAGIIE-KGLIPLIRSA-N
XLogP4.59
TPSA126.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.59
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-amino-N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-amino-N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide (CID 138747919) is 2-amino-N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-amino-N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-amino-N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide is Cn1ccc2c(N[C@@H]3CCC[C@H](NC(=O)c4csc(N)n4)C3)nc(-c3c[nH]c4c(F)cc(F)cc34)nc21.
What is the InChIKey of 2-amino-N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide?
The InChIKey is YBKCAZXBPAGIIE-KGLIPLIRSA-N. The full InChI is InChI=1S/C25H24F2N8OS/c1-35-6-5-15-21(30-13-3-2-4-14(9-13)31-24(36)19-11-37-25(28)32-19)33-22(34-23(15)35)17-10-29-20-16(17)7-12(26)8-18(20)27/h5-8,10-11,13-14,29H,2-4,9H2,1H3,(H2,28,32)(H,31,36)(H,30,33,34)/t13-,14+/m1/s1.
What are the key properties of 2-amino-N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide?
2-amino-N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide has a molecular weight of 522.59 g/mol, XLogP of 4.59, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 138747919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).