[2-amino-6-[2-[(2,5-dimethylpyrrolidin-1-yl)methyl]-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone

C30H29F2N5O — CID 56943579

About [2-amino-6-[2-[(2,5-dimethylpyrrolidin-1-yl)methyl]-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone

[2-amino-6-[2-[(2,5-dimethylpyrrolidin-1-yl)methyl]-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone (PubChem CID 56943579) has the molecular formula C30H29F2N5O and a molecular weight of 513.59 g/mol. Its IUPAC name is [2-amino-6-[2-[(2,5-dimethylpyrrolidin-1-yl)methyl]-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone.

Molecular Properties

• Compound Name: [2-amino-6-[2-[(2,5-dimethylpyrrolidin-1-yl)methyl]-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
• PubChem CID: 56943579
• Molecular Formula: C30H29F2N5O
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.23
• IUPAC Name: [2-amino-6-[2-[(2,5-dimethylpyrrolidin-1-yl)methyl]-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
• SMILES: CC1CCC(C)N1Cc1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
• InChI: InChI=1S/C30H29F2N5O/c1-17-7-8-18(2)37(17)16-22-12-25(31)26(32)13-23(22)19-9-10-27-24(11-19)28(35-30(33)34-27)29(38)36-14-20-5-3-4-6-21(20)15-36/h3-6,9-13,17-18H,7-8,14-16H2,1-2H3,(H2,33,34,35)
• InChIKey: WUSQEADXJSMSAV-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 75.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-amino-6-[2-[(2,5-dimethylpyrrolidin-1-yl)methyl]-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?

The IUPAC name of [2-amino-6-[2-[(2,5-dimethylpyrrolidin-1-yl)methyl]-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone (CID 56943579) is [2-amino-6-[2-[(2,5-dimethylpyrrolidin-1-yl)methyl]-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone.

What is the SMILES notation for [2-amino-6-[2-[(2,5-dimethylpyrrolidin-1-yl)methyl]-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?

The canonical SMILES for [2-amino-6-[2-[(2,5-dimethylpyrrolidin-1-yl)methyl]-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone is CC1CCC(C)N1Cc1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1.

What is the InChIKey of [2-amino-6-[2-[(2,5-dimethylpyrrolidin-1-yl)methyl]-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?

The InChIKey is WUSQEADXJSMSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N5O/c1-17-7-8-18(2)37(17)16-22-12-25(31)26(32)13-23(22)19-9-10-27-24(11-19)28(35-30(33)34-27)29(38)36-14-20-5-3-4-6-21(20)15-36/h3-6,9-13,17-18H,7-8,14-16H2,1-2H3,(H2,33,34,35).

What are the key properties of [2-amino-6-[2-[(2,5-dimethylpyrrolidin-1-yl)methyl]-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?

[2-amino-6-[2-[(2,5-dimethylpyrrolidin-1-yl)methyl]-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone has a molecular weight of 513.59 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-6-[2-[(2,5-dimethylpyrrolidin-1-yl)methyl]-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone is sourced from PubChem (CID 56943579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).