N-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]-4-methylpiperazine-1-carboxamide

C29H29N7O2 — CID 59483519

IUPACN-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]-4-methylpiperazine-1-carboxamide
SMILESCN1CCN(C(=O)Nc2ccccc2-c2ccc3nc(N)nc(C(=O)N4Cc5ccccc5C4)c3c2)CC1
InChIInChI=1S/C29H29N7O2/c1-34-12-14-35(15-13-34)29(38)32-24-9-5-4-8-22(24)19-10-11-25-23(16-19)26(33-28(30)31-25)27(37)36-17-20-6-2-3-7-21(20)18-36/h2-11,16H,12-15,17-18H2,1H3,(H,32,38)(H2,30,31,33)
InChIKeyUKGGRBDYOZHHTA-UHFFFAOYSA-N
MW507.60 g/mol
LogP3.81
Rot. Bonds3

About N-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]-4-methylpiperazine-1-carboxamide

N-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]-4-methylpiperazine-1-carboxamide (PubChem CID 59483519) has the molecular formula C29H29N7O2 and a molecular weight of 507.60 g/mol. Its IUPAC name is N-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]-4-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]-4-methylpiperazine-1-carboxamide
PubChem CID59483519
Molecular FormulaC29H29N7O2
Molecular Weight507.60 g/mol
Exact Mass507.24
IUPAC NameN-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]-4-methylpiperazine-1-carboxamide
SMILESCN1CCN(C(=O)Nc2ccccc2-c2ccc3nc(N)nc(C(=O)N4Cc5ccccc5C4)c3c2)CC1
InChIInChI=1S/C29H29N7O2/c1-34-12-14-35(15-13-34)29(38)32-24-9-5-4-8-22(24)19-10-11-25-23(16-19)26(33-28(30)31-25)27(37)36-17-20-6-2-3-7-21(20)18-36/h2-11,16H,12-15,17-18H2,1H3,(H,32,38)(H2,30,31,33)
InChIKeyUKGGRBDYOZHHTA-UHFFFAOYSA-N
XLogP3.81
TPSA107.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.60
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]-4-methylpiperazine-1-carboxamide?
The IUPAC name of N-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]-4-methylpiperazine-1-carboxamide (CID 59483519) is N-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]-4-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]-4-methylpiperazine-1-carboxamide?
The canonical SMILES for N-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]-4-methylpiperazine-1-carboxamide is CN1CCN(C(=O)Nc2ccccc2-c2ccc3nc(N)nc(C(=O)N4Cc5ccccc5C4)c3c2)CC1.
What is the InChIKey of N-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]-4-methylpiperazine-1-carboxamide?
The InChIKey is UKGGRBDYOZHHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O2/c1-34-12-14-35(15-13-34)29(38)32-24-9-5-4-8-22(24)19-10-11-25-23(16-19)26(33-28(30)31-25)27(37)36-17-20-6-2-3-7-21(20)18-36/h2-11,16H,12-15,17-18H2,1H3,(H,32,38)(H2,30,31,33).
What are the key properties of N-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]-4-methylpiperazine-1-carboxamide?
N-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]-4-methylpiperazine-1-carboxamide has a molecular weight of 507.60 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]phenyl]-4-methylpiperazine-1-carboxamide is sourced from PubChem (CID 59483519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).