3-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-1-(4-methylpiperazin-1-yl)propan-1-one

C25H28N6O2 — CID 59483570

IUPAC3-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCN1CCN(C(=O)CCc2ccc3nc(N)nc(C(=O)N4Cc5ccccc5C4)c3c2)CC1
InChIInChI=1S/C25H28N6O2/c1-29-10-12-30(13-11-29)22(32)9-7-17-6-8-21-20(14-17)23(28-25(26)27-21)24(33)31-15-18-4-2-3-5-19(18)16-31/h2-6,8,14H,7,9-13,15-16H2,1H3,(H2,26,27,28)
InChIKeyUUWMNUSDENXJPW-UHFFFAOYSA-N
MW444.54 g/mol
LogP2.07
Rot. Bonds4

About 3-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-1-(4-methylpiperazin-1-yl)propan-1-one

3-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-1-(4-methylpiperazin-1-yl)propan-1-one (PubChem CID 59483570) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 3-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-1-(4-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
PubChem CID59483570
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name3-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCN1CCN(C(=O)CCc2ccc3nc(N)nc(C(=O)N4Cc5ccccc5C4)c3c2)CC1
InChIInChI=1S/C25H28N6O2/c1-29-10-12-30(13-11-29)22(32)9-7-17-6-8-21-20(14-17)23(28-25(26)27-21)24(33)31-15-18-4-2-3-5-19(18)16-31/h2-6,8,14H,7,9-13,15-16H2,1H3,(H2,26,27,28)
InChIKeyUUWMNUSDENXJPW-UHFFFAOYSA-N
XLogP2.07
TPSA95.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]acetamide
CID 52938192
ethyl 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]acetate
CID 52919528
N-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]-4-methylpiperazine-1-carboxamide
CID 59483519
(2-amino-6-ethenylquinazolin-4-yl)-(1,3-dihydroisoindol-2-yl)methanone
CID 59483438
[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-benzylazanium
CID 163575598
(2-amino-6-pyridin-4-ylquinazolin-4-yl)-(1,3-dihydroisoindol-2-yl)methanone
CID 25161019
[2-amino-6-[2-(aminomethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
CID 59483557
ethyl 2-[2-amino-4-[4-[[4-(2-chloroacetyl)piperazin-1-yl]methyl]-1,3-dihydroisoindole-2-carbonyl]quinazolin-6-yl]acetate
CID 123672411
(2-amino-7-chloroquinazolin-4-yl)-(1,3-dihydroisoindol-2-yl)methanone;ethane
CID 143745281
[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]-pyrrolidin-1-ylmethanone
CID 46701696
ethane;1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 90907944
1-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-propylcyclobutane-1-carboxamide
CID 52938820

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-1-(4-methylpiperazin-1-yl)propan-1-one (CID 59483570) is 3-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-1-(4-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-1-(4-methylpiperazin-1-yl)propan-1-one is CN1CCN(C(=O)CCc2ccc3nc(N)nc(C(=O)N4Cc5ccccc5C4)c3c2)CC1.
What is the InChIKey of 3-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
The InChIKey is UUWMNUSDENXJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-29-10-12-30(13-11-29)22(32)9-7-17-6-8-21-20(14-17)23(28-25(26)27-21)24(33)31-15-18-4-2-3-5-19(18)16-31/h2-6,8,14H,7,9-13,15-16H2,1H3,(H2,26,27,28).
What are the key properties of 3-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
3-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-1-(4-methylpiperazin-1-yl)propan-1-one has a molecular weight of 444.54 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-1-(4-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 59483570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).