[2-[6-(3,3-difluoropyrrolidin-1-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-(4-methylpiperazin-1-yl)methanone

C28H32F2N6O — CID 86299888

IUPAC[2-[6-(3,3-difluoropyrrolidin-1-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1cc(N2CCC(F)(F)C2)cc2c(N3CCc4ccc(C(=O)N5CCN(C)CC5)cc4C3)ncnc12
InChIInChI=1S/C28H32F2N6O/c1-19-13-23(36-8-6-28(29,30)17-36)15-24-25(19)31-18-32-26(24)35-7-5-20-3-4-21(14-22(20)16-35)27(37)34-11-9-33(2)10-12-34/h3-4,13-15,18H,5-12,16-17H2,1-2H3
InChIKeyCWQINDAALPCIIE-UHFFFAOYSA-N
MW506.60 g/mol
LogP3.73
Rot. Bonds3

About [2-[6-(3,3-difluoropyrrolidin-1-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-(4-methylpiperazin-1-yl)methanone

[2-[6-(3,3-difluoropyrrolidin-1-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 86299888) has the molecular formula C28H32F2N6O and a molecular weight of 506.60 g/mol. Its IUPAC name is [2-[6-(3,3-difluoropyrrolidin-1-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-[6-(3,3-difluoropyrrolidin-1-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID86299888
Molecular FormulaC28H32F2N6O
Molecular Weight506.60 g/mol
Exact Mass506.26
IUPAC Name[2-[6-(3,3-difluoropyrrolidin-1-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1cc(N2CCC(F)(F)C2)cc2c(N3CCc4ccc(C(=O)N5CCN(C)CC5)cc4C3)ncnc12
InChIInChI=1S/C28H32F2N6O/c1-19-13-23(36-8-6-28(29,30)17-36)15-24-25(19)31-18-32-26(24)35-7-5-20-3-4-21(14-22(20)16-35)27(37)34-11-9-33(2)10-12-34/h3-4,13-15,18H,5-12,16-17H2,1-2H3
InChIKeyCWQINDAALPCIIE-UHFFFAOYSA-N
XLogP3.73
TPSA55.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[6-(3,3-difluoropyrrolidin-1-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-(4-methylpiperazin-1-yl)methanone with MolForge

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Related Compounds

(4-aminopiperidin-1-yl)-[2-[6-(3,3-difluoropyrrolidin-1-yl)-8-methylquinolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone;1-[[2-[6-(3,3-difluoropyrrolidin-1-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfinyl]-4-methylpiperidin-4-amine;ethane
CID 144727789
(4-aminopiperidin-1-yl)-[2-[6-(6-amino-3-pyridinyl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone
CID 86301363
(4-aminopiperidin-1-yl)-[2-[6-(5-amino-3-pyridinyl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone
CID 86300622
(4-aminopiperidin-1-yl)-[2-[8-methyl-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone
CID 86302157
(4-aminopiperidin-1-yl)-[2-[8-methyl-6-[[(2S)-2-methylbutyl]amino]quinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone
CID 144727780
6-(3,3-difluoropyrrolidin-1-yl)-N,N,8-trimethylquinazolin-4-amine
CID 86300189
2-[6-(5-amino-6-chloro-3-pyridinyl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 144727770
[2-[6-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-[4-(2-fluoroethylamino)piperidin-1-yl]methanone;molecular hydrogen
CID 144727817
(2-methyl-1,3-dihydroisoindol-5-yl)-(4-methylpiperazin-1-yl)methanone
CID 59274108
4-(3,3-difluoropyrrolidin-1-yl)-6-methylquinazoline
CID 136520741
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109168489
(1-methyl-2,3-dihydroindol-5-yl)-(4-methylpiperazin-1-yl)methanone
CID 110485510

Frequently Asked Questions

What is the IUPAC name of [2-[6-(3,3-difluoropyrrolidin-1-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [2-[6-(3,3-difluoropyrrolidin-1-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-(4-methylpiperazin-1-yl)methanone (CID 86299888) is [2-[6-(3,3-difluoropyrrolidin-1-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-[6-(3,3-difluoropyrrolidin-1-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [2-[6-(3,3-difluoropyrrolidin-1-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-(4-methylpiperazin-1-yl)methanone is Cc1cc(N2CCC(F)(F)C2)cc2c(N3CCc4ccc(C(=O)N5CCN(C)CC5)cc4C3)ncnc12.
What is the InChIKey of [2-[6-(3,3-difluoropyrrolidin-1-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is CWQINDAALPCIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N6O/c1-19-13-23(36-8-6-28(29,30)17-36)15-24-25(19)31-18-32-26(24)35-7-5-20-3-4-21(14-22(20)16-35)27(37)34-11-9-33(2)10-12-34/h3-4,13-15,18H,5-12,16-17H2,1-2H3.
What are the key properties of [2-[6-(3,3-difluoropyrrolidin-1-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-(4-methylpiperazin-1-yl)methanone?
[2-[6-(3,3-difluoropyrrolidin-1-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 506.60 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-(3,3-difluoropyrrolidin-1-yl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 86299888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).