2-[4-[(3R)-4-(1-cyanocyclobutanecarbonyl)-3-methylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carbonitrile

C25H28N8O — CID 176685209

IUPAC2-[4-[(3R)-4-(1-cyanocyclobutanecarbonyl)-3-methylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carbonitrile
SMILESC[C@@H]1CN(c2ncnc3c2C(C)(C)CN3c2cc(C#N)ccn2)CCN1C(=O)C1(C#N)CCC1
InChIInChI=1S/C25H28N8O/c1-17-13-31(9-10-32(17)23(34)25(14-27)6-4-7-25)21-20-22(30-16-29-21)33(15-24(20,2)3)19-11-18(12-26)5-8-28-19/h5,8,11,16-17H,4,6-7,9-10,13,15H2,1-3H3/t17-/m1/s1
InChIKeyMXNBORJUWIQRRG-QGZVFWFLSA-N
MW456.55 g/mol
LogP2.90
Rot. Bonds3

About 2-[4-[(3R)-4-(1-cyanocyclobutanecarbonyl)-3-methylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carbonitrile

2-[4-[(3R)-4-(1-cyanocyclobutanecarbonyl)-3-methylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carbonitrile (PubChem CID 176685209) has the molecular formula C25H28N8O and a molecular weight of 456.55 g/mol. Its IUPAC name is 2-[4-[(3R)-4-(1-cyanocyclobutanecarbonyl)-3-methylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[(3R)-4-(1-cyanocyclobutanecarbonyl)-3-methylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carbonitrile
PubChem CID176685209
Molecular FormulaC25H28N8O
Molecular Weight456.55 g/mol
Exact Mass456.24
IUPAC Name2-[4-[(3R)-4-(1-cyanocyclobutanecarbonyl)-3-methylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carbonitrile
SMILESC[C@@H]1CN(c2ncnc3c2C(C)(C)CN3c2cc(C#N)ccn2)CCN1C(=O)C1(C#N)CCC1
InChIInChI=1S/C25H28N8O/c1-17-13-31(9-10-32(17)23(34)25(14-27)6-4-7-25)21-20-22(30-16-29-21)33(15-24(20,2)3)19-11-18(12-26)5-8-28-19/h5,8,11,16-17H,4,6-7,9-10,13,15H2,1-3H3/t17-/m1/s1
InChIKeyMXNBORJUWIQRRG-QGZVFWFLSA-N
XLogP2.90
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[4-[(3R)-4-(1-cyanocyclobutanecarbonyl)-3-methylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carbonitrile with MolForge

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Related Compounds

8-[5-Methyl-2-(pyridin-4-ylamino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
CID 162351840
7-[(2S)-butan-2-yl]-5,5-dimethyl-2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one
CID 134130033
7'-[(2S)-butan-2-yl]-2'-(pyridin-3-ylamino)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
CID 134130320
7-[(2R)-butan-2-yl]-5,5-dimethyl-2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one
CID 134130540
7-Cyclohexyl-5,5-dimethyl-2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one
CID 134131496
1-Acetyl-4-(2-(3,3-difluoropyrrolidin-1-yl)-6-(4-(trifluoromethyl)pyridin-2-ylamino)pyrimidin-4-yl)piperidine-4-carbonitrile
CID 117685326
7-(1-Acetylpiperidin-4-yl)-5,5-dimethyl-2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one
CID 134129875
7-[(2R)-butan-2-yl]-5,5-dimethyl-2-(pyridin-3-ylamino)-4-tritiopyrrolo[2,3-d]pyrimidin-6-one
CID 134131544
1-(2,4-Dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(1-pyrimidin-4-ylazetidin-3-yl)ethanone
CID 140830673
2-{(3aR, 7aR)-6-[(3-phenylpyridin-2-yl)carbonyl]octahydro-1H-pyrrolo[2,3-c]pyridin-1-yl}pyridine-4-carbonitrile
CID 145996401
N-methyl-N-[(5-pyridin-4-yl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]butanamide
CID 46955597
N,2,2-trimethyl-N-[(5-pyridin-4-yl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]propanamide
CID 46955600

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-4-(1-cyanocyclobutanecarbonyl)-3-methylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[4-[(3R)-4-(1-cyanocyclobutanecarbonyl)-3-methylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carbonitrile (CID 176685209) is 2-[4-[(3R)-4-(1-cyanocyclobutanecarbonyl)-3-methylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[4-[(3R)-4-(1-cyanocyclobutanecarbonyl)-3-methylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[4-[(3R)-4-(1-cyanocyclobutanecarbonyl)-3-methylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carbonitrile is C[C@@H]1CN(c2ncnc3c2C(C)(C)CN3c2cc(C#N)ccn2)CCN1C(=O)C1(C#N)CCC1.
What is the InChIKey of 2-[4-[(3R)-4-(1-cyanocyclobutanecarbonyl)-3-methylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carbonitrile?
The InChIKey is MXNBORJUWIQRRG-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H28N8O/c1-17-13-31(9-10-32(17)23(34)25(14-27)6-4-7-25)21-20-22(30-16-29-21)33(15-24(20,2)3)19-11-18(12-26)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-(1-cyanocyclobutanecarbonyl)-3-methylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carbonitrile?
2-[4-[(3R)-4-(1-cyanocyclobutanecarbonyl)-3-methylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carbonitrile has a molecular weight of 456.55 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R)-4-(1-cyanocyclobutanecarbonyl)-3-methylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 176685209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).