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

C25H27F2N7O — CID 176685142

IUPAC2-[4-[(2S,5R)-4-(2,2-difluorocyclopropanecarbonyl)-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)C1CC1(F)F
InChIInChI=1S/C25H27F2N7O/c1-15-12-33(23(35)18-9-25(18,26)27)16(2)11-32(15)21-20-22(31-14-30-21)34(13-24(20)5-3-6-24)19-8-17(10-28)4-7-29-19/h4,7-8,14-16,18H,3,5-6,9,11-13H2,1-2H3/t15-,16+,18?/m0/s1
InChIKeyALGVBUGMTFNSMA-SWQDIRLTSA-N
MW479.54 g/mol
LogP3.40
Rot. Bonds3

About 2-[4-[(2S,5R)-4-(2,2-difluorocyclopropanecarbonyl)-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-(2,2-difluorocyclopropanecarbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile (PubChem CID 176685142) has the molecular formula C25H27F2N7O and a molecular weight of 479.54 g/mol. Its IUPAC name is 2-[4-[(2S,5R)-4-(2,2-difluorocyclopropanecarbonyl)-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-(2,2-difluorocyclopropanecarbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile
PubChem CID176685142
Molecular FormulaC25H27F2N7O
Molecular Weight479.54 g/mol
Exact Mass479.22
IUPAC Name2-[4-[(2S,5R)-4-(2,2-difluorocyclopropanecarbonyl)-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)C1CC1(F)F
InChIInChI=1S/C25H27F2N7O/c1-15-12-33(23(35)18-9-25(18,26)27)16(2)11-32(15)21-20-22(31-14-30-21)34(13-24(20)5-3-6-24)19-8-17(10-28)4-7-29-19/h4,7-8,14-16,18H,3,5-6,9,11-13H2,1-2H3/t15-,16+,18?/m0/s1
InChIKeyALGVBUGMTFNSMA-SWQDIRLTSA-N
XLogP3.40
TPSA89.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-[(2S,5R)-4-(2,2-difluorocyclopropanecarbonyl)-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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Launch Full Analysis

Related Compounds

N-[[6-(2-pyrimidin-2-ylacetyl)-6-azaspiro[2.5]octan-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 118621333
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
US10934294, Example 90
CID 156600379
US10934294, Example 91
CID 156600380
US10934294, Example 114
CID 156600393
US11028092, Example 88
CID 162370174
US11028092, Example 90
CID 162370176
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
3-{3-[2-Cyclopropyl-6-(4-trifluoromethyl-pyridin-2-ylamino)-pyrimidin-4-yl]-piperidin-1-yl}-3-oxo-propionitrile
CID 117685222

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S,5R)-4-(2,2-difluorocyclopropanecarbonyl)-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-(2,2-difluorocyclopropanecarbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile (CID 176685142) is 2-[4-[(2S,5R)-4-(2,2-difluorocyclopropanecarbonyl)-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-(2,2-difluorocyclopropanecarbonyl)-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-(2,2-difluorocyclopropanecarbonyl)-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)C1CC1(F)F.
What is the InChIKey of 2-[4-[(2S,5R)-4-(2,2-difluorocyclopropanecarbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile?
The InChIKey is ALGVBUGMTFNSMA-SWQDIRLTSA-N. The full InChI is InChI=1S/C25H27F2N7O/c1-15-12-33(23(35)18-9-25(18,26)27)16(2)11-32(15)21-20-22(31-14-30-21)34(13-24(20)5-3-6-24)19-8-17(10-28)4-7-29-19/h4,7-8,14-16,18H,3,5-6,9,11-13H2,1-2H3/t15-,16+,18?/m0/s1.
What are the key properties of 2-[4-[(2S,5R)-4-(2,2-difluorocyclopropanecarbonyl)-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-(2,2-difluorocyclopropanecarbonyl)-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 479.54 g/mol, XLogP of 3.40, 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-(2,2-difluorocyclopropanecarbonyl)-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 176685142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).