2-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]piperazin-2-yl]acetonitrile;1-methylpyrrolidine

C30H32ClFN6O — CID 170793322

IUPAC2-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]piperazin-2-yl]acetonitrile;1-methylpyrrolidine
SMILESCN1CCCC1.COc1nc(N2CCNC(CC#N)C2)c2ccc(-c3cccc4cccc(Cl)c34)c(F)c2n1
InChIInChI=1S/C25H21ClFN5O.C5H11N/c1-33-25-30-23-19(24(31-25)32-13-12-29-16(14-32)10-11-28)9-8-18(22(23)27)17-6-2-4-15-5-3-7-20(26)21(15)17;1-6-4-2-3-5-6/h2-9,16,29H,10,12-14H2,1H3;2-5H2,1H3
InChIKeyJIKQVQXPPMRHCH-UHFFFAOYSA-N
MW547.08 g/mol
LogP5.65
Rot. Bonds4

About 2-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]piperazin-2-yl]acetonitrile;1-methylpyrrolidine

2-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]piperazin-2-yl]acetonitrile;1-methylpyrrolidine (PubChem CID 170793322) has the molecular formula C30H32ClFN6O and a molecular weight of 547.08 g/mol. Its IUPAC name is 2-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]piperazin-2-yl]acetonitrile;1-methylpyrrolidine.

Molecular Properties

Compound Name2-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]piperazin-2-yl]acetonitrile;1-methylpyrrolidine
PubChem CID170793322
Molecular FormulaC30H32ClFN6O
Molecular Weight547.08 g/mol
Exact Mass546.23
IUPAC Name2-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]piperazin-2-yl]acetonitrile;1-methylpyrrolidine
SMILESCN1CCCC1.COc1nc(N2CCNC(CC#N)C2)c2ccc(-c3cccc4cccc(Cl)c34)c(F)c2n1
InChIInChI=1S/C25H21ClFN5O.C5H11N/c1-33-25-30-23-19(24(31-25)32-13-12-29-16(14-32)10-11-28)9-8-18(22(23)27)17-6-2-4-15-5-3-7-20(26)21(15)17;1-6-4-2-3-5-6/h2-9,16,29H,10,12-14H2,1H3;2-5H2,1H3
InChIKeyJIKQVQXPPMRHCH-UHFFFAOYSA-N
XLogP5.65
TPSA77.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.08
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]piperazin-2-yl]acetonitrile;1-methylpyrrolidine 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

2-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 170447033
2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 172577137
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 154644528
2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 155211319
2-[(2S)-4-(2-ethoxy-8-fluoro-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile
CID 154643843
2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[3,2-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;hydrochloride
CID 174236662
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
CID 167140576
2-[(2S)-4-[4-(8-chloronaphthalen-1-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile
CID 171582380
2-[(2S)-4-[7-(2-amino-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]piperazin-2-yl]acetonitrile
CID 175527254
2-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 155211068
2-[4-(7-isoquinolin-4-yl-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile;1-methylpyrrolidine
CID 142595399
2-[(2S)-4-[8-chloro-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 155211212

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]piperazin-2-yl]acetonitrile;1-methylpyrrolidine?
The IUPAC name of 2-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]piperazin-2-yl]acetonitrile;1-methylpyrrolidine (CID 170793322) is 2-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]piperazin-2-yl]acetonitrile;1-methylpyrrolidine.
What is the SMILES notation for 2-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]piperazin-2-yl]acetonitrile;1-methylpyrrolidine?
The canonical SMILES for 2-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]piperazin-2-yl]acetonitrile;1-methylpyrrolidine is CN1CCCC1.COc1nc(N2CCNC(CC#N)C2)c2ccc(-c3cccc4cccc(Cl)c34)c(F)c2n1.
What is the InChIKey of 2-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]piperazin-2-yl]acetonitrile;1-methylpyrrolidine?
The InChIKey is JIKQVQXPPMRHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN5O.C5H11N/c1-33-25-30-23-19(24(31-25)32-13-12-29-16(14-32)10-11-28)9-8-18(22(23)27)17-6-2-4-15-5-3-7-20(26)21(15)17;1-6-4-2-3-5-6/h2-9,16,29H,10,12-14H2,1H3;2-5H2,1H3.
What are the key properties of 2-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]piperazin-2-yl]acetonitrile;1-methylpyrrolidine?
2-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]piperazin-2-yl]acetonitrile;1-methylpyrrolidine has a molecular weight of 547.08 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]piperazin-2-yl]acetonitrile;1-methylpyrrolidine is sourced from PubChem (CID 170793322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).