2-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C39H36ClF3N8O2 — CID 170793398

IUPAC2-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESCOc1nc(N2CCN(C(=O)/C(F)=C/c3ncccn3)C(CC#N)C2)c2ccc(-c3cccc4cccc(Cl)c34)c(F)c2n1.FC1CC2CCCN2C1
InChIInChI=1S/C32H24ClF2N7O2.C7H12FN/c1-44-32-39-29-23(10-9-22(28(29)35)21-7-2-5-19-6-3-8-24(33)27(19)21)30(40-32)41-15-16-42(20(18-41)11-12-36)31(43)25(34)17-26-37-13-4-14-38-26;8-6-4-7-2-1-3-9(7)5-6/h2-10,13-14,17,20H,11,15-16,18H2,1H3;6-7H,1-5H2/b25-17-;
InChIKeyYGDNUPDEXPAKFS-JVKBBZCWSA-N
MW741.22 g/mol
LogP7.18
Rot. Bonds6

About 2-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

2-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 170793398) has the molecular formula C39H36ClF3N8O2 and a molecular weight of 741.22 g/mol. Its IUPAC name is 2-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

Compound Name2-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
PubChem CID170793398
Molecular FormulaC39H36ClF3N8O2
Molecular Weight741.22 g/mol
Exact Mass740.26
IUPAC Name2-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESCOc1nc(N2CCN(C(=O)/C(F)=C/c3ncccn3)C(CC#N)C2)c2ccc(-c3cccc4cccc(Cl)c34)c(F)c2n1.FC1CC2CCCN2C1
InChIInChI=1S/C32H24ClF2N7O2.C7H12FN/c1-44-32-39-29-23(10-9-22(28(29)35)21-7-2-5-19-6-3-8-24(33)27(19)21)30(40-32)41-15-16-42(20(18-41)11-12-36)31(43)25(34)17-26-37-13-4-14-38-26;8-6-4-7-2-1-3-9(7)5-6/h2-10,13-14,17,20H,11,15-16,18H2,1H3;6-7H,1-5H2/b25-17-;
InChIKeyYGDNUPDEXPAKFS-JVKBBZCWSA-N
XLogP7.18
TPSA111.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.22
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine 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-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile
CID 170793375
2-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile
CID 170439120
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile
CID 170793352
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-[(Z)-2-fluoro-3-(6-methyl-2-pyridinyl)prop-2-enoyl]piperazin-2-yl]acetonitrile
CID 170793526
2-[4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methoxyquinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile;1-methylpyrrolidine
CID 170793601
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-[4-[8-fluoro-7-[5-fluoro-2-(trifluoromethyl)phenyl]-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170618901
(Z)-1-[4-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyrimidin-2-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170619112
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-pyridin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile
CID 170439094
2-[4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methoxyquinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyridin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile
CID 170793550
2-[(2S)-4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile
CID 170793435
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-3a-yl)methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
CID 171412296

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The IUPAC name of 2-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 170793398) is 2-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.
What is the SMILES notation for 2-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The canonical SMILES for 2-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is COc1nc(N2CCN(C(=O)/C(F)=C/c3ncccn3)C(CC#N)C2)c2ccc(-c3cccc4cccc(Cl)c34)c(F)c2n1.FC1CC2CCCN2C1.
What is the InChIKey of 2-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The InChIKey is YGDNUPDEXPAKFS-JVKBBZCWSA-N. The full InChI is InChI=1S/C32H24ClF2N7O2.C7H12FN/c1-44-32-39-29-23(10-9-22(28(29)35)21-7-2-5-19-6-3-8-24(33)27(19)21)30(40-32)41-15-16-42(20(18-41)11-12-36)31(43)25(34)17-26-37-13-4-14-38-26;8-6-4-7-2-1-3-9(7)5-6/h2-10,13-14,17,20H,11,15-16,18H2,1H3;6-7H,1-5H2/b25-17-;.
What are the key properties of 2-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
2-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 741.22 g/mol, XLogP of 7.18, 6 rotatable bonds, 0 hydrogen bond donors, and 9 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]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 170793398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).