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

C26H29F2N7O — CID 176685153

IUPAC2-[4-[(2S,5R)-4-(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)C1CC(F)(F)C1
InChIInChI=1S/C26H29F2N7O/c1-16-13-34(24(36)19-9-26(27,28)10-19)17(2)12-33(16)22-21-23(32-15-31-22)35(14-25(21)5-3-6-25)20-8-18(11-29)4-7-30-20/h4,7-8,15-17,19H,3,5-6,9-10,12-14H2,1-2H3/t16-,17+/m0/s1
InChIKeyLJXMBXWLKXAHIO-DLBZAZTESA-N
MW493.56 g/mol
LogP3.79
Rot. Bonds3

About 2-[4-[(2S,5R)-4-(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-(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 176685153) has the molecular formula C26H29F2N7O and a molecular weight of 493.56 g/mol. Its IUPAC name is 2-[4-[(2S,5R)-4-(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-(3,3-difluorocyclobutanecarbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile
PubChem CID176685153
Molecular FormulaC26H29F2N7O
Molecular Weight493.56 g/mol
Exact Mass493.24
IUPAC Name2-[4-[(2S,5R)-4-(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)C1CC(F)(F)C1
InChIInChI=1S/C26H29F2N7O/c1-16-13-34(24(36)19-9-26(27,28)10-19)17(2)12-33(16)22-21-23(32-15-31-22)35(14-25(21)5-3-6-25)20-8-18(11-29)4-7-30-20/h4,7-8,15-17,19H,3,5-6,9-10,12-14H2,1-2H3/t16-,17+/m0/s1
InChIKeyLJXMBXWLKXAHIO-DLBZAZTESA-N
XLogP3.79
TPSA89.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-[(2S,5R)-4-(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

2-[[4-(1-Acetylpiperidin-4-yl)-6-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]amino]pyridine-4-carbonitrile
CID 118725470
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
1-{4-[2-((R)-2-Methyl-pyrrolidin-1-yl)-6-(4-trifluoromethyl-pyridin-2-ylamino)-pyrimidin-4-yl]-piperidin-1-yl}-ethanone
CID 117685219
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-Methyl-4-[2-(2-methyl-pyrrolidin-1-yl)-6-(4-trifluoromethyl-pyridin-2-ylamino)-pyrimidin-4-yl]-piperidin-2-one
CID 117685276
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S,5R)-4-(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-(3,3-difluorocyclobutanecarbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile (CID 176685153) is 2-[4-[(2S,5R)-4-(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-(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-(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)C1CC(F)(F)C1.
What is the InChIKey of 2-[4-[(2S,5R)-4-(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 LJXMBXWLKXAHIO-DLBZAZTESA-N. The full InChI is InChI=1S/C26H29F2N7O/c1-16-13-34(24(36)19-9-26(27,28)10-19)17(2)12-33(16)22-21-23(32-15-31-22)35(14-25(21)5-3-6-25)20-8-18(11-29)4-7-30-20/h4,7-8,15-17,19H,3,5-6,9-10,12-14H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of 2-[4-[(2S,5R)-4-(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-(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 493.56 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S,5R)-4-(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 176685153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).