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

C25H30FN7O — CID 176685218

IUPAC2-[4-[(3R)-4-(3-fluoro-2,2-dimethylpropanoyl)-3-methylpiperazin-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)CCN1C(=O)C(C)(C)CF
InChIInChI=1S/C25H30FN7O/c1-17-13-31(9-10-32(17)23(34)24(2,3)14-26)21-20-22(30-16-29-21)33(15-25(20)6-4-7-25)19-11-18(12-27)5-8-28-19/h5,8,11,16-17H,4,6-7,9-10,13-15H2,1-3H3/t17-/m1/s1
InChIKeyLKYXAAJDBLIOHF-QGZVFWFLSA-N
MW463.56 g/mol
LogP3.35
Rot. Bonds4

About 2-[4-[(3R)-4-(3-fluoro-2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile

2-[4-[(3R)-4-(3-fluoro-2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile (PubChem CID 176685218) has the molecular formula C25H30FN7O and a molecular weight of 463.56 g/mol. Its IUPAC name is 2-[4-[(3R)-4-(3-fluoro-2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[(3R)-4-(3-fluoro-2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile
PubChem CID176685218
Molecular FormulaC25H30FN7O
Molecular Weight463.56 g/mol
Exact Mass463.25
IUPAC Name2-[4-[(3R)-4-(3-fluoro-2,2-dimethylpropanoyl)-3-methylpiperazin-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)CCN1C(=O)C(C)(C)CF
InChIInChI=1S/C25H30FN7O/c1-17-13-31(9-10-32(17)23(34)24(2,3)14-26)21-20-22(30-16-29-21)33(15-25(20)6-4-7-25)19-11-18(12-27)5-8-28-19/h5,8,11,16-17H,4,6-7,9-10,13-15H2,1-3H3/t17-/m1/s1
InChIKeyLKYXAAJDBLIOHF-QGZVFWFLSA-N
XLogP3.35
TPSA89.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-[(3R)-4-(3-fluoro-2,2-dimethylpropanoyl)-3-methylpiperazin-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

7-[(1~{s})-1-(4-Fluorophenyl)ethyl]-5,5-Dimethyl-2-(Pyridin-3-Ylamino)pyrrolo[2,3-D]pyrimidin-6-One
CID 127021001
2-[[4-(1-Acetylpiperidin-4-yl)-6-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]amino]pyridine-4-carbonitrile
CID 118725470
7-Cyclohexyl-5,5-dimethyl-2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one
CID 134131496
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-Acetyl-4-(2-(3,3-difluoropyrrolidin-1-yl)-6-(4-(trifluoromethyl)pyridin-2-ylamino)pyrimidin-4-yl)piperidine-4-carbonitrile
CID 117685326
US9433622, Dmx-73
CID 129626900
7-(1-Acetylpiperidin-4-yl)-5,5-dimethyl-2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one
CID 134129875
7-[(1R)-1-(4-fluorophenyl)ethyl]-5,5-dimethyl-2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one
CID 134130448
1-(2,4-Dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(1-pyrimidin-4-ylazetidin-3-yl)ethanone
CID 140830673
US10934294, Example 64
CID 156600370

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-4-(3-fluoro-2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[4-[(3R)-4-(3-fluoro-2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile (CID 176685218) is 2-[4-[(3R)-4-(3-fluoro-2,2-dimethylpropanoyl)-3-methylpiperazin-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-[(3R)-4-(3-fluoro-2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[4-[(3R)-4-(3-fluoro-2,2-dimethylpropanoyl)-3-methylpiperazin-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)CCN1C(=O)C(C)(C)CF.
What is the InChIKey of 2-[4-[(3R)-4-(3-fluoro-2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile?
The InChIKey is LKYXAAJDBLIOHF-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H30FN7O/c1-17-13-31(9-10-32(17)23(34)24(2,3)14-26)21-20-22(30-16-29-21)33(15-25(20)6-4-7-25)19-11-18(12-27)5-8-28-19/h5,8,11,16-17H,4,6-7,9-10,13-15H2,1-3H3/t17-/m1/s1.
What are the key properties of 2-[4-[(3R)-4-(3-fluoro-2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile?
2-[4-[(3R)-4-(3-fluoro-2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile has a molecular weight of 463.56 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R)-4-(3-fluoro-2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 176685218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).