2-[(2S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-oxopiperazin-2-yl]acetic acid

C24H23ClN6O3 — CID 67014804

IUPAC2-[(2S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-oxopiperazin-2-yl]acetic acid
SMILESNc1ncnc2cc(CN3C(=O)CN(Cc4cc5cc(Cl)ccc5[nH]4)C[C@@H]3CC(=O)O)ccc12
InChIInChI=1S/C24H23ClN6O3/c25-16-2-4-20-15(6-16)7-17(29-20)10-30-11-18(8-23(33)34)31(22(32)12-30)9-14-1-3-19-21(5-14)27-13-28-24(19)26/h1-7,13,18,29H,8-12H2,(H,33,34)(H2,26,27,28)/t18-/m0/s1
InChIKeyHAMYXIGVVLQNKZ-SFHVURJKSA-N
MW478.94 g/mol
LogP3.03
Rot. Bonds6

About 2-[(2S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-oxopiperazin-2-yl]acetic acid

2-[(2S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-oxopiperazin-2-yl]acetic acid (PubChem CID 67014804) has the molecular formula C24H23ClN6O3 and a molecular weight of 478.94 g/mol. Its IUPAC name is 2-[(2S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-oxopiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-oxopiperazin-2-yl]acetic acid
PubChem CID67014804
Molecular FormulaC24H23ClN6O3
Molecular Weight478.94 g/mol
Exact Mass478.15
IUPAC Name2-[(2S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-oxopiperazin-2-yl]acetic acid
SMILESNc1ncnc2cc(CN3C(=O)CN(Cc4cc5cc(Cl)ccc5[nH]4)C[C@@H]3CC(=O)O)ccc12
InChIInChI=1S/C24H23ClN6O3/c25-16-2-4-20-15(6-16)7-17(29-20)10-30-11-18(8-23(33)34)31(22(32)12-30)9-14-1-3-19-21(5-14)27-13-28-24(19)26/h1-7,13,18,29H,8-12H2,(H,33,34)(H2,26,27,28)/t18-/m0/s1
InChIKeyHAMYXIGVVLQNKZ-SFHVURJKSA-N
XLogP3.03
TPSA128.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.94
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-oxopiperazin-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-oxopiperazin-2-yl]acetic acid (CID 67014804) is 2-[(2S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-oxopiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-oxopiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-oxopiperazin-2-yl]acetic acid is Nc1ncnc2cc(CN3C(=O)CN(Cc4cc5cc(Cl)ccc5[nH]4)C[C@@H]3CC(=O)O)ccc12.
What is the InChIKey of 2-[(2S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-oxopiperazin-2-yl]acetic acid?
The InChIKey is HAMYXIGVVLQNKZ-SFHVURJKSA-N. The full InChI is InChI=1S/C24H23ClN6O3/c25-16-2-4-20-15(6-16)7-17(29-20)10-30-11-18(8-23(33)34)31(22(32)12-30)9-14-1-3-19-21(5-14)27-13-28-24(19)26/h1-7,13,18,29H,8-12H2,(H,33,34)(H2,26,27,28)/t18-/m0/s1.
What are the key properties of 2-[(2S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-oxopiperazin-2-yl]acetic acid?
2-[(2S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-oxopiperazin-2-yl]acetic acid has a molecular weight of 478.94 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-oxopiperazin-2-yl]acetic acid is sourced from PubChem (CID 67014804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).