2-[4-[(2S,5R)-4-(1-cyano-3,3-difluorocyclobutanecarbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile

C27H28F2N8O — CID 176685223

IUPAC2-[4-[(2S,5R)-4-(1-cyano-3,3-difluorocyclobutanecarbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile
SMILESC[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3c2cc(C#N)ccn2)[C@@H](C)CN1C(=O)C1(C#N)CC(F)(F)C1
InChIInChI=1S/C27H28F2N8O/c1-17-11-36(24(38)26(14-31)12-27(28,29)13-26)18(2)10-35(17)22-21-23(34-16-33-22)37(15-25(21)5-3-6-25)20-8-19(9-30)4-7-32-20/h4,7-8,16-18H,3,5-6,10-13,15H2,1-2H3/t17-,18+/m0/s1
InChIKeyXURDCGVHWZADQY-ZWKOTPCHSA-N
MW518.57 g/mol
LogP3.68
Rot. Bonds3

About 2-[4-[(2S,5R)-4-(1-cyano-3,3-difluorocyclobutanecarbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile

2-[4-[(2S,5R)-4-(1-cyano-3,3-difluorocyclobutanecarbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile (PubChem CID 176685223) has the molecular formula C27H28F2N8O and a molecular weight of 518.57 g/mol. Its IUPAC name is 2-[4-[(2S,5R)-4-(1-cyano-3,3-difluorocyclobutanecarbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[(2S,5R)-4-(1-cyano-3,3-difluorocyclobutanecarbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile
PubChem CID176685223
Molecular FormulaC27H28F2N8O
Molecular Weight518.57 g/mol
Exact Mass518.24
IUPAC Name2-[4-[(2S,5R)-4-(1-cyano-3,3-difluorocyclobutanecarbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile
SMILESC[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3c2cc(C#N)ccn2)[C@@H](C)CN1C(=O)C1(C#N)CC(F)(F)C1
InChIInChI=1S/C27H28F2N8O/c1-17-11-36(24(38)26(14-31)12-27(28,29)13-26)18(2)10-35(17)22-21-23(34-16-33-22)37(15-25(21)5-3-6-25)20-8-19(9-30)4-7-32-20/h4,7-8,16-18H,3,5-6,10-13,15H2,1-2H3/t17-,18+/m0/s1
InChIKeyXURDCGVHWZADQY-ZWKOTPCHSA-N
XLogP3.68
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[4-[(2S,5R)-4-(1-cyano-3,3-difluorocyclobutanecarbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile with MolForge

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Related Compounds

US10934294, Example 88
CID 156600377
US11028092, Example 88
CID 162370174
3-Oxo-3-{4-[2-pyrrolidin-1-yl-6-(4-trifluoromethyl-pyridin-2-ylamino)-pyrimidin-4-yl]-piperidin-1-yl}-propionitrile
CID 86342447
3-{4-[2-(2-Methyl-pyrrolidin-1-yl)-6-(4-trifluoromethyl-pyridin-2-ylamino)-pyrimidin-4-3yl]-piperidin-1-yl}-3-oxo-propionitrile
CID 117685220
1-Acetyl-4-(2-(3,3-difluoropyrrolidin-1-yl)-6-(4-(trifluoromethyl)pyridin-2-ylamino)pyrimidin-4-yl)piperidine-4-carbonitrile
CID 117685326
(3,3-difluorocyclobutyl)-[(2R,6S)-2,6-dimethyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 139344828
US10934294, Example 87
CID 156600376
US10934294, Example 121
CID 156600398
US11028092, Example 87
CID 162370173
8-Cyclopentyl-7-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 76321565
6-(1-Oxo-2-pyrimidin-5-yl-2,9-diazaspiro[4.5]decan-9-yl)pyridine-3-carbonitrile
CID 118744633
6-(1-Oxo-2-pyrimidin-5-yl-2,9-diazaspiro[4.5]decan-9-yl)pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 118744632

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S,5R)-4-(1-cyano-3,3-difluorocyclobutanecarbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[4-[(2S,5R)-4-(1-cyano-3,3-difluorocyclobutanecarbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile (CID 176685223) is 2-[4-[(2S,5R)-4-(1-cyano-3,3-difluorocyclobutanecarbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[4-[(2S,5R)-4-(1-cyano-3,3-difluorocyclobutanecarbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[4-[(2S,5R)-4-(1-cyano-3,3-difluorocyclobutanecarbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile is C[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3c2cc(C#N)ccn2)[C@@H](C)CN1C(=O)C1(C#N)CC(F)(F)C1.
What is the InChIKey of 2-[4-[(2S,5R)-4-(1-cyano-3,3-difluorocyclobutanecarbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile?
The InChIKey is XURDCGVHWZADQY-ZWKOTPCHSA-N. The full InChI is InChI=1S/C27H28F2N8O/c1-17-11-36(24(38)26(14-31)12-27(28,29)13-26)18(2)10-35(17)22-21-23(34-16-33-22)37(15-25(21)5-3-6-25)20-8-19(9-30)4-7-32-20/h4,7-8,16-18H,3,5-6,10-13,15H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of 2-[4-[(2S,5R)-4-(1-cyano-3,3-difluorocyclobutanecarbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile?
2-[4-[(2S,5R)-4-(1-cyano-3,3-difluorocyclobutanecarbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile has a molecular weight of 518.57 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S,5R)-4-(1-cyano-3,3-difluorocyclobutanecarbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 176685223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).