[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]-(2-methylpyrrolidin-1-yl)methanone

C29H25F2N5O2 — CID 46701756

IUPAC[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]-(2-methylpyrrolidin-1-yl)methanone
SMILESCC1CCCN1C(=O)c1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C29H25F2N5O2/c1-16-5-4-10-36(16)27(37)21-13-24(31)23(30)12-20(21)17-8-9-25-22(11-17)26(34-29(32)33-25)28(38)35-14-18-6-2-3-7-19(18)15-35/h2-3,6-9,11-13,16H,4-5,10,14-15H2,1H3,(H2,32,33,34)
InChIKeyQWIWNVRMSJUUFJ-UHFFFAOYSA-N
MW513.55 g/mol
LogP4.94
Rot. Bonds3

About [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]-(2-methylpyrrolidin-1-yl)methanone

[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]-(2-methylpyrrolidin-1-yl)methanone (PubChem CID 46701756) has the molecular formula C29H25F2N5O2 and a molecular weight of 513.55 g/mol. Its IUPAC name is [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]-(2-methylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]-(2-methylpyrrolidin-1-yl)methanone
PubChem CID46701756
Molecular FormulaC29H25F2N5O2
Molecular Weight513.55 g/mol
Exact Mass513.20
IUPAC Name[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]-(2-methylpyrrolidin-1-yl)methanone
SMILESCC1CCCN1C(=O)c1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C29H25F2N5O2/c1-16-5-4-10-36(16)27(37)21-13-24(31)23(30)12-20(21)17-8-9-25-22(11-17)26(34-29(32)33-25)28(38)35-14-18-6-2-3-7-19(18)15-35/h2-3,6-9,11-13,16H,4-5,10,14-15H2,1H3,(H2,32,33,34)
InChIKeyQWIWNVRMSJUUFJ-UHFFFAOYSA-N
XLogP4.94
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]-(2-methylpyrrolidin-1-yl)methanone?
The IUPAC name of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]-(2-methylpyrrolidin-1-yl)methanone (CID 46701756) is [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]-(2-methylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]-(2-methylpyrrolidin-1-yl)methanone?
The canonical SMILES for [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]-(2-methylpyrrolidin-1-yl)methanone is CC1CCCN1C(=O)c1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1.
What is the InChIKey of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]-(2-methylpyrrolidin-1-yl)methanone?
The InChIKey is QWIWNVRMSJUUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N5O2/c1-16-5-4-10-36(16)27(37)21-13-24(31)23(30)12-20(21)17-8-9-25-22(11-17)26(34-29(32)33-25)28(38)35-14-18-6-2-3-7-19(18)15-35/h2-3,6-9,11-13,16H,4-5,10,14-15H2,1H3,(H2,32,33,34).
What are the key properties of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]-(2-methylpyrrolidin-1-yl)methanone?
[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]-(2-methylpyrrolidin-1-yl)methanone has a molecular weight of 513.55 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]-(2-methylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 46701756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).