[2-amino-6-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzaldehyde;1,1-difluorocyclopentane

C57H51F4N9O3 — CID 161163387

IUPAC[2-amino-6-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzaldehyde;1,1-difluorocyclopentane
SMILESFC1(F)CCCC1.Nc1nc(C(=O)N2Cc3ccccc3C2)c2cc(-c3ccccc3C=O)ccc2n1.Nc1nc(C(=O)N2Cc3ccccc3C2)c2cc(-c3ccccc3CN3CCC(F)(F)C3)ccc2n1
InChIInChI=1S/C28H25F2N5O.C24H18N4O2.C5H8F2/c29-28(30)11-12-34(17-28)14-21-7-3-4-8-22(21)18-9-10-24-23(13-18)25(33-27(31)32-24)26(36)35-15-19-5-1-2-6-20(19)16-35;25-24-26-21-10-9-15(19-8-4-3-7-18(19)14-29)11-20(21)22(27-24)23(30)28-12-16-5-1-2-6-17(16)13-28;6-5(7)3-1-2-4-5/h1-10,13H,11-12,14-17H2,(H2,31,32,33);1-11,14H,12-13H2,(H2,25,26,27);1-4H2
InChIKeyUQFGRGOYMKQZES-UHFFFAOYSA-N
MW986.09 g/mol
LogP10.92
Rot. Bonds7

About [2-amino-6-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzaldehyde;1,1-difluorocyclopentane

[2-amino-6-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzaldehyde;1,1-difluorocyclopentane (PubChem CID 161163387) has the molecular formula C57H51F4N9O3 and a molecular weight of 986.09 g/mol. Its IUPAC name is [2-amino-6-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzaldehyde;1,1-difluorocyclopentane.

Molecular Properties

Compound Name[2-amino-6-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzaldehyde;1,1-difluorocyclopentane
PubChem CID161163387
Molecular FormulaC57H51F4N9O3
Molecular Weight986.09 g/mol
Exact Mass985.41
IUPAC Name[2-amino-6-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzaldehyde;1,1-difluorocyclopentane
SMILESFC1(F)CCCC1.Nc1nc(C(=O)N2Cc3ccccc3C2)c2cc(-c3ccccc3C=O)ccc2n1.Nc1nc(C(=O)N2Cc3ccccc3C2)c2cc(-c3ccccc3CN3CCC(F)(F)C3)ccc2n1
InChIInChI=1S/C28H25F2N5O.C24H18N4O2.C5H8F2/c29-28(30)11-12-34(17-28)14-21-7-3-4-8-22(21)18-9-10-24-23(13-18)25(33-27(31)32-24)26(36)35-15-19-5-1-2-6-20(19)16-35;25-24-26-21-10-9-15(19-8-4-3-7-18(19)14-29)11-20(21)22(27-24)23(30)28-12-16-5-1-2-6-17(16)13-28;6-5(7)3-1-2-4-5/h1-10,13H,11-12,14-17H2,(H2,31,32,33);1-11,14H,12-13H2,(H2,25,26,27);1-4H2
InChIKeyUQFGRGOYMKQZES-UHFFFAOYSA-N
XLogP10.92
TPSA164.53 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500986.09
LogP ≤ 510.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [2-amino-6-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzaldehyde;1,1-difluorocyclopentane with MolForge

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Related Compounds

[2-amino-6-[4,5-difluoro-2-(2H-tetrazol-5-ylmethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
CID 134130489
[2-Azanyl-6-[2-(methylaminomethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
CID 56943444
[2-[2-Amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone
CID 46701364
2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N,N-diethyl-4,5-difluorobenzamide
CID 46701628
2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N,N-diethyl-4-fluorobenzamide
CID 46701629
2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N,N-diethyl-5-fluorobenzamide
CID 46701630
2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethyl-4,5-difluorobenzamide
CID 46701692
2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethyl-4,5-difluoro-N-(2-hydroxyethyl)benzamide
CID 46701693
2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-[2-(dimethylamino)ethyl]-N-ethyl-4,5-difluorobenzamide
CID 46701694
2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethyl-4,5-difluoro-N-methylbenzamide
CID 46701695
[2-[2-Amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]-pyrrolidin-1-ylmethanone
CID 46701696
[2-[2-Amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]-(2-methylpyrrolidin-1-yl)methanone
CID 46701756

Frequently Asked Questions

What is the IUPAC name of [2-amino-6-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzaldehyde;1,1-difluorocyclopentane?
The IUPAC name of [2-amino-6-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzaldehyde;1,1-difluorocyclopentane (CID 161163387) is [2-amino-6-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzaldehyde;1,1-difluorocyclopentane.
What is the SMILES notation for [2-amino-6-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzaldehyde;1,1-difluorocyclopentane?
The canonical SMILES for [2-amino-6-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzaldehyde;1,1-difluorocyclopentane is FC1(F)CCCC1.Nc1nc(C(=O)N2Cc3ccccc3C2)c2cc(-c3ccccc3C=O)ccc2n1.Nc1nc(C(=O)N2Cc3ccccc3C2)c2cc(-c3ccccc3CN3CCC(F)(F)C3)ccc2n1.
What is the InChIKey of [2-amino-6-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzaldehyde;1,1-difluorocyclopentane?
The InChIKey is UQFGRGOYMKQZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N5O.C24H18N4O2.C5H8F2/c29-28(30)11-12-34(17-28)14-21-7-3-4-8-22(21)18-9-10-24-23(13-18)25(33-27(31)32-24)26(36)35-15-19-5-1-2-6-20(19)16-35;25-24-26-21-10-9-15(19-8-4-3-7-18(19)14-29)11-20(21)22(27-24)23(30)28-12-16-5-1-2-6-17(16)13-28;6-5(7)3-1-2-4-5/h1-10,13H,11-12,14-17H2,(H2,31,32,33);1-11,14H,12-13H2,(H2,25,26,27);1-4H2.
What are the key properties of [2-amino-6-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzaldehyde;1,1-difluorocyclopentane?
[2-amino-6-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzaldehyde;1,1-difluorocyclopentane has a molecular weight of 986.09 g/mol, XLogP of 10.92, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-6-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone;2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]benzaldehyde;1,1-difluorocyclopentane is sourced from PubChem (CID 161163387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).