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

C25H26ClN7O2 — CID 67109277

IUPAC1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-N,N-dimethyl-6-oxopiperazine-2-carboxamide
SMILESCN(C)C(=O)C1CN(Cc2cc3cc(Cl)ccc3[nH]2)CC(=O)N1Cc1ccc2c(N)ncnc2c1
InChIInChI=1S/C25H26ClN7O2/c1-31(2)25(35)22-12-32(11-18-9-16-8-17(26)4-6-20(16)30-18)13-23(34)33(22)10-15-3-5-19-21(7-15)28-14-29-24(19)27/h3-9,14,22,30H,10-13H2,1-2H3,(H2,27,28,29)
InChIKeyJRHPSKCRZAQPSF-UHFFFAOYSA-N
MW491.98 g/mol
LogP2.65
Rot. Bonds5

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

1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-N,N-dimethyl-6-oxopiperazine-2-carboxamide (PubChem CID 67109277) has the molecular formula C25H26ClN7O2 and a molecular weight of 491.98 g/mol. Its IUPAC name is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-N,N-dimethyl-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound Name1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-N,N-dimethyl-6-oxopiperazine-2-carboxamide
PubChem CID67109277
Molecular FormulaC25H26ClN7O2
Molecular Weight491.98 g/mol
Exact Mass491.18
IUPAC Name1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-N,N-dimethyl-6-oxopiperazine-2-carboxamide
SMILESCN(C)C(=O)C1CN(Cc2cc3cc(Cl)ccc3[nH]2)CC(=O)N1Cc1ccc2c(N)ncnc2c1
InChIInChI=1S/C25H26ClN7O2/c1-31(2)25(35)22-12-32(11-18-9-16-8-17(26)4-6-20(16)30-18)13-23(34)33(22)10-15-3-5-19-21(7-15)28-14-29-24(19)27/h3-9,14,22,30H,10-13H2,1-2H3,(H2,27,28,29)
InChIKeyJRHPSKCRZAQPSF-UHFFFAOYSA-N
XLogP2.65
TPSA111.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-dimethyl-6-oxopiperazine-2-carboxamide?
The IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-N,N-dimethyl-6-oxopiperazine-2-carboxamide (CID 67109277) is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-N,N-dimethyl-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-dimethyl-6-oxopiperazine-2-carboxamide?
The canonical SMILES for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-N,N-dimethyl-6-oxopiperazine-2-carboxamide is CN(C)C(=O)C1CN(Cc2cc3cc(Cl)ccc3[nH]2)CC(=O)N1Cc1ccc2c(N)ncnc2c1.
What is the InChIKey of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-N,N-dimethyl-6-oxopiperazine-2-carboxamide?
The InChIKey is JRHPSKCRZAQPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN7O2/c1-31(2)25(35)22-12-32(11-18-9-16-8-17(26)4-6-20(16)30-18)13-23(34)33(22)10-15-3-5-19-21(7-15)28-14-29-24(19)27/h3-9,14,22,30H,10-13H2,1-2H3,(H2,27,28,29).
What are the key properties of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-N,N-dimethyl-6-oxopiperazine-2-carboxamide?
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-N,N-dimethyl-6-oxopiperazine-2-carboxamide has a molecular weight of 491.98 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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-dimethyl-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 67109277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).