6-[(3S)-4-[3-(5,6-difluoro-4-oxo-4aH-quinazolin-2-yl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile

C22H20F2N6O2 — CID 162370462

IUPAC6-[(3S)-4-[3-(5,6-difluoro-4-oxo-4aH-quinazolin-2-yl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
SMILESC[C@H]1CN(c2ccc(C#N)cn2)CCN1C(=O)CCC1=NC(=O)C2C(=N1)C=CC(F)=C2F
InChIInChI=1S/C22H20F2N6O2/c1-13-12-29(18-6-2-14(10-25)11-26-18)8-9-30(13)19(31)7-5-17-27-16-4-3-15(23)21(24)20(16)22(32)28-17/h2-4,6,11,13,20H,5,7-9,12H2,1H3/t13-,20?/m0/s1
InChIKeyANHAVULFTPABCX-SZQRVLIRSA-N
MW438.44 g/mol
LogP2.49
Rot. Bonds4

About 6-[(3S)-4-[3-(5,6-difluoro-4-oxo-4aH-quinazolin-2-yl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile

6-[(3S)-4-[3-(5,6-difluoro-4-oxo-4aH-quinazolin-2-yl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 162370462) has the molecular formula C22H20F2N6O2 and a molecular weight of 438.44 g/mol. Its IUPAC name is 6-[(3S)-4-[3-(5,6-difluoro-4-oxo-4aH-quinazolin-2-yl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(3S)-4-[3-(5,6-difluoro-4-oxo-4aH-quinazolin-2-yl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
PubChem CID162370462
Molecular FormulaC22H20F2N6O2
Molecular Weight438.44 g/mol
Exact Mass438.16
IUPAC Name6-[(3S)-4-[3-(5,6-difluoro-4-oxo-4aH-quinazolin-2-yl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
SMILESC[C@H]1CN(c2ccc(C#N)cn2)CCN1C(=O)CCC1=NC(=O)C2C(=N1)C=CC(F)=C2F
InChIInChI=1S/C22H20F2N6O2/c1-13-12-29(18-6-2-14(10-25)11-26-18)8-9-30(13)19(31)7-5-17-27-16-4-3-15(23)21(24)20(16)22(32)28-17/h2-4,6,11,13,20H,5,7-9,12H2,1H3/t13-,20?/m0/s1
InChIKeyANHAVULFTPABCX-SZQRVLIRSA-N
XLogP2.49
TPSA102.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[(3S)-4-[3-(5,6-difluoro-4-oxo-4aH-quinazolin-2-yl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Propiram
CID 26216
Org-13011
CID 9907401
1-(3-Cyanopyridin-2-yl)piperidine-4-carboxamide
CID 2813162
6-(4-{[4-(Propan-2-yl)phenyl]acetyl}piperazin-1-yl)pyridine-3-carbonitrile
CID 139532134
6-((S)-3-Amino-4-oxo-4-piperidin-1-yl-butylamino)-nicotinonitrile
CID 11289193
cis-2-(4-((3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl)piperazin-1-yl)nicotinonitrile
CID 44565872
(2S,4S)-4-fluoro-1-(2-(1-(5-(trifluoromethyl)pyridin-2-yl)piperidin-4-ylamino)acetyl)pyrrolidine-2-carbonitrile
CID 44567750
1-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]-3-[5-(trifluoromethyl)pyridin-2-yl]urea
CID 118409078
N-[[1-(4-benzylpiperazin-1-yl)cyclopropyl]methyl]-N-[3-(trifluoromethyl)pyridin-2-yl]propanamide
CID 126508904
N-[[1-(4-benzylpiperazin-1-yl)cyclopropyl]methyl]-N-(3-fluoro-2-pyridinyl)propanamide
CID 126509280
(2S)-1-[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 10883432
N-(5-cyanocyclooctyl)-2-methyl-2-(4-(5-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)propanamide
CID 44418433

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-4-[3-(5,6-difluoro-4-oxo-4aH-quinazolin-2-yl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[(3S)-4-[3-(5,6-difluoro-4-oxo-4aH-quinazolin-2-yl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile (CID 162370462) is 6-[(3S)-4-[3-(5,6-difluoro-4-oxo-4aH-quinazolin-2-yl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(3S)-4-[3-(5,6-difluoro-4-oxo-4aH-quinazolin-2-yl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[(3S)-4-[3-(5,6-difluoro-4-oxo-4aH-quinazolin-2-yl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile is C[C@H]1CN(c2ccc(C#N)cn2)CCN1C(=O)CCC1=NC(=O)C2C(=N1)C=CC(F)=C2F.
What is the InChIKey of 6-[(3S)-4-[3-(5,6-difluoro-4-oxo-4aH-quinazolin-2-yl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is ANHAVULFTPABCX-SZQRVLIRSA-N. The full InChI is InChI=1S/C22H20F2N6O2/c1-13-12-29(18-6-2-14(10-25)11-26-18)8-9-30(13)19(31)7-5-17-27-16-4-3-15(23)21(24)20(16)22(32)28-17/h2-4,6,11,13,20H,5,7-9,12H2,1H3/t13-,20?/m0/s1.
What are the key properties of 6-[(3S)-4-[3-(5,6-difluoro-4-oxo-4aH-quinazolin-2-yl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
6-[(3S)-4-[3-(5,6-difluoro-4-oxo-4aH-quinazolin-2-yl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 438.44 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-4-[3-(5,6-difluoro-4-oxo-4aH-quinazolin-2-yl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 162370462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).