1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-N,N-bis(2-hydroxyethyl)-6-oxopiperazine-2-carboxamide

C27H30ClN7O4 — CID 57322564

IUPAC1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-N,N-bis(2-hydroxyethyl)-6-oxopiperazine-2-carboxamide
SMILESNc1ncnc2cc(CN3C(=O)CN(Cc4cc5cc(Cl)ccc5[nH]4)CC3C(=O)N(CCO)CCO)ccc12
InChIInChI=1S/C27H30ClN7O4/c28-19-2-4-22-18(10-19)11-20(32-22)13-33-14-24(27(39)34(5-7-36)6-8-37)35(25(38)15-33)12-17-1-3-21-23(9-17)30-16-31-26(21)29/h1-4,9-11,16,24,32,36-37H,5-8,12-15H2,(H2,29,30,31)
InChIKeyVCZBTRZOLHQVIT-UHFFFAOYSA-N
MW552.04 g/mol
LogP1.37
Rot. Bonds9

About 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-N,N-bis(2-hydroxyethyl)-6-oxopiperazine-2-carboxamide

1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-N,N-bis(2-hydroxyethyl)-6-oxopiperazine-2-carboxamide (PubChem CID 57322564) has the molecular formula C27H30ClN7O4 and a molecular weight of 552.04 g/mol. Its IUPAC name is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-N,N-bis(2-hydroxyethyl)-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound Name1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-N,N-bis(2-hydroxyethyl)-6-oxopiperazine-2-carboxamide
PubChem CID57322564
Molecular FormulaC27H30ClN7O4
Molecular Weight552.04 g/mol
Exact Mass551.20
IUPAC Name1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-N,N-bis(2-hydroxyethyl)-6-oxopiperazine-2-carboxamide
SMILESNc1ncnc2cc(CN3C(=O)CN(Cc4cc5cc(Cl)ccc5[nH]4)CC3C(=O)N(CCO)CCO)ccc12
InChIInChI=1S/C27H30ClN7O4/c28-19-2-4-22-18(10-19)11-20(32-22)13-33-14-24(27(39)34(5-7-36)6-8-37)35(25(38)15-33)12-17-1-3-21-23(9-17)30-16-31-26(21)29/h1-4,9-11,16,24,32,36-37H,5-8,12-15H2,(H2,29,30,31)
InChIKeyVCZBTRZOLHQVIT-UHFFFAOYSA-N
XLogP1.37
TPSA151.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.04
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-N,N-bis(2-hydroxyethyl)-6-oxopiperazine-2-carboxamide?
The IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-N,N-bis(2-hydroxyethyl)-6-oxopiperazine-2-carboxamide (CID 57322564) is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-N,N-bis(2-hydroxyethyl)-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-N,N-bis(2-hydroxyethyl)-6-oxopiperazine-2-carboxamide?
The canonical SMILES for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-N,N-bis(2-hydroxyethyl)-6-oxopiperazine-2-carboxamide is Nc1ncnc2cc(CN3C(=O)CN(Cc4cc5cc(Cl)ccc5[nH]4)CC3C(=O)N(CCO)CCO)ccc12.
What is the InChIKey of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-N,N-bis(2-hydroxyethyl)-6-oxopiperazine-2-carboxamide?
The InChIKey is VCZBTRZOLHQVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN7O4/c28-19-2-4-22-18(10-19)11-20(32-22)13-33-14-24(27(39)34(5-7-36)6-8-37)35(25(38)15-33)12-17-1-3-21-23(9-17)30-16-31-26(21)29/h1-4,9-11,16,24,32,36-37H,5-8,12-15H2,(H2,29,30,31).
What are the key properties of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-N,N-bis(2-hydroxyethyl)-6-oxopiperazine-2-carboxamide?
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-N,N-bis(2-hydroxyethyl)-6-oxopiperazine-2-carboxamide has a molecular weight of 552.04 g/mol, XLogP of 1.37, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-N,N-bis(2-hydroxyethyl)-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 57322564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).