N-[(1R,3S)-3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide

C30H27FN10O3S — CID 130402677

IUPACN-[(1R,3S)-3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCC[C@@H](NC(=O)c5ccn6nccc6n5)C4)n3)c3cncnc32)cc1
InChIInChI=1S/C30H27FN10O3S/c1-18-5-7-21(8-6-18)45(43,44)41-16-23(22-14-32-17-34-29(22)41)27-33-15-24(31)28(39-27)36-19-3-2-4-20(13-19)37-30(42)25-10-12-40-26(38-25)9-11-35-40/h5-12,14-17,19-20H,2-4,13H2,1H3,(H,37,42)(H,33,36,39)/t19-,20+/m0/s1
InChIKeySWGIHXPUAADKGU-VQTJNVASSA-N
MW626.68 g/mol
LogP3.77
Rot. Bonds7

About N-[(1R,3S)-3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide

N-[(1R,3S)-3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide (PubChem CID 130402677) has the molecular formula C30H27FN10O3S and a molecular weight of 626.68 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
PubChem CID130402677
Molecular FormulaC30H27FN10O3S
Molecular Weight626.68 g/mol
Exact Mass626.20
IUPAC NameN-[(1R,3S)-3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCC[C@@H](NC(=O)c5ccn6nccc6n5)C4)n3)c3cncnc32)cc1
InChIInChI=1S/C30H27FN10O3S/c1-18-5-7-21(8-6-18)45(43,44)41-16-23(22-14-32-17-34-29(22)41)27-33-15-24(31)28(39-27)36-19-3-2-4-20(13-19)37-30(42)25-10-12-40-26(38-25)9-11-35-40/h5-12,14-17,19-20H,2-4,13H2,1H3,(H,37,42)(H,33,36,39)/t19-,20+/m0/s1
InChIKeySWGIHXPUAADKGU-VQTJNVASSA-N
XLogP3.77
TPSA161.95 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.68
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N-[(1R,3S)-3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?
The IUPAC name of N-[(1R,3S)-3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide (CID 130402677) is N-[(1R,3S)-3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(1R,3S)-3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCC[C@@H](NC(=O)c5ccn6nccc6n5)C4)n3)c3cncnc32)cc1.
What is the InChIKey of N-[(1R,3S)-3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?
The InChIKey is SWGIHXPUAADKGU-VQTJNVASSA-N. The full InChI is InChI=1S/C30H27FN10O3S/c1-18-5-7-21(8-6-18)45(43,44)41-16-23(22-14-32-17-34-29(22)41)27-33-15-24(31)28(39-27)36-19-3-2-4-20(13-19)37-30(42)25-10-12-40-26(38-25)9-11-35-40/h5-12,14-17,19-20H,2-4,13H2,1H3,(H,37,42)(H,33,36,39)/t19-,20+/m0/s1.
What are the key properties of N-[(1R,3S)-3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?
N-[(1R,3S)-3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide has a molecular weight of 626.68 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 130402677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).