[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone

C28H24FN5O2 — CID 58457217

IUPAC[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone
SMILESNc1nc(C(=O)N2Cc3ccccc3C2)c2cc(-c3ccccc3C(=O)N3CC[C@H](F)C3)ccc2n1
InChIInChI=1S/C28H24FN5O2/c29-20-11-12-33(16-20)26(35)22-8-4-3-7-21(22)17-9-10-24-23(13-17)25(32-28(30)31-24)27(36)34-14-18-5-1-2-6-19(18)15-34/h1-10,13,20H,11-12,14-16H2,(H2,30,31,32)/t20-/m0/s1
InChIKeySMEYTNRRLDBAFX-FQEVSTJZSA-N
MW481.53 g/mol
LogP4.22
Rot. Bonds3

About [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone

[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone (PubChem CID 58457217) has the molecular formula C28H24FN5O2 and a molecular weight of 481.53 g/mol. Its IUPAC name is [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone
PubChem CID58457217
Molecular FormulaC28H24FN5O2
Molecular Weight481.53 g/mol
Exact Mass481.19
IUPAC Name[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone
SMILESNc1nc(C(=O)N2Cc3ccccc3C2)c2cc(-c3ccccc3C(=O)N3CC[C@H](F)C3)ccc2n1
InChIInChI=1S/C28H24FN5O2/c29-20-11-12-33(16-20)26(35)22-8-4-3-7-21(22)17-9-10-24-23(13-17)25(32-28(30)31-24)27(36)34-14-18-5-1-2-6-19(18)15-34/h1-10,13,20H,11-12,14-16H2,(H2,30,31,32)/t20-/m0/s1
InChIKeySMEYTNRRLDBAFX-FQEVSTJZSA-N
XLogP4.22
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 54.22
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]phenyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone?
The IUPAC name of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone (CID 58457217) is [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone?
The canonical SMILES for [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone is Nc1nc(C(=O)N2Cc3ccccc3C2)c2cc(-c3ccccc3C(=O)N3CC[C@H](F)C3)ccc2n1.
What is the InChIKey of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone?
The InChIKey is SMEYTNRRLDBAFX-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H24FN5O2/c29-20-11-12-33(16-20)26(35)22-8-4-3-7-21(22)17-9-10-24-23(13-17)25(32-28(30)31-24)27(36)34-14-18-5-1-2-6-19(18)15-34/h1-10,13,20H,11-12,14-16H2,(H2,30,31,32)/t20-/m0/s1.
What are the key properties of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone?
[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone has a molecular weight of 481.53 g/mol, XLogP of 4.22, 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]phenyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone is sourced from PubChem (CID 58457217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).