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

C29H28F2N8O — CID 134272471

IUPAC5-amino-N-[3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide
SMILESCn1ncc(C(=O)NC2CCCC(Nc3cc(-c4ccccc4)nc(-c4c[nH]c5c(F)cc(F)cc45)n3)C2)c1N
InChIInChI=1S/C29H28F2N8O/c1-39-27(32)22(15-34-39)29(40)36-19-9-5-8-18(12-19)35-25-13-24(16-6-3-2-4-7-16)37-28(38-25)21-14-33-26-20(21)10-17(30)11-23(26)31/h2-4,6-7,10-11,13-15,18-19,33H,5,8-9,12,32H2,1H3,(H,36,40)(H,35,37,38)
InChIKeySDUUGJAWLBHLNA-UHFFFAOYSA-N
MW542.59 g/mol
LogP5.04
Rot. Bonds6

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

5-amino-N-[3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide (PubChem CID 134272471) has the molecular formula C29H28F2N8O and a molecular weight of 542.59 g/mol. Its IUPAC name is 5-amino-N-[3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide
PubChem CID134272471
Molecular FormulaC29H28F2N8O
Molecular Weight542.59 g/mol
Exact Mass542.24
IUPAC Name5-amino-N-[3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide
SMILESCn1ncc(C(=O)NC2CCCC(Nc3cc(-c4ccccc4)nc(-c4c[nH]c5c(F)cc(F)cc45)n3)C2)c1N
InChIInChI=1S/C29H28F2N8O/c1-39-27(32)22(15-34-39)29(40)36-19-9-5-8-18(12-19)35-25-13-24(16-6-3-2-4-7-16)37-28(38-25)21-14-33-26-20(21)10-17(30)11-23(26)31/h2-4,6-7,10-11,13-15,18-19,33H,5,8-9,12,32H2,1H3,(H,36,40)(H,35,37,38)
InChIKeySDUUGJAWLBHLNA-UHFFFAOYSA-N
XLogP5.04
TPSA126.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.59
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of 5-amino-N-[3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide (CID 134272471) is 5-amino-N-[3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide is Cn1ncc(C(=O)NC2CCCC(Nc3cc(-c4ccccc4)nc(-c4c[nH]c5c(F)cc(F)cc45)n3)C2)c1N.
What is the InChIKey of 5-amino-N-[3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is SDUUGJAWLBHLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N8O/c1-39-27(32)22(15-34-39)29(40)36-19-9-5-8-18(12-19)35-25-13-24(16-6-3-2-4-7-16)37-28(38-25)21-14-33-26-20(21)10-17(30)11-23(26)31/h2-4,6-7,10-11,13-15,18-19,33H,5,8-9,12,32H2,1H3,(H,36,40)(H,35,37,38).
What are the key properties of 5-amino-N-[3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide?
5-amino-N-[3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 542.59 g/mol, XLogP of 5.04, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 134272471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).