N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-3-oxo-1,2-dihydroindene-1-carboxamide

C24H25N5O3 — CID 58797407

IUPACN-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-3-oxo-1,2-dihydroindene-1-carboxamide
SMILESCC(C)[C@H](Nc1nc(CNC(=O)C2CC(=O)c3ccccc32)nc2ccccc12)C(N)=O
InChIInChI=1S/C24H25N5O3/c1-13(2)21(22(25)31)29-23-16-9-5-6-10-18(16)27-20(28-23)12-26-24(32)17-11-19(30)15-8-4-3-7-14(15)17/h3-10,13,17,21H,11-12H2,1-2H3,(H2,25,31)(H,26,32)(H,27,28,29)/t17?,21-/m0/s1
InChIKeyLYUHSVVXBLJKTA-LFABVHOISA-N
MW431.50 g/mol
LogP2.54
Rot. Bonds7

About N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-3-oxo-1,2-dihydroindene-1-carboxamide

N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-3-oxo-1,2-dihydroindene-1-carboxamide (PubChem CID 58797407) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-3-oxo-1,2-dihydroindene-1-carboxamide.

Molecular Properties

Compound NameN-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-3-oxo-1,2-dihydroindene-1-carboxamide
PubChem CID58797407
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC NameN-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-3-oxo-1,2-dihydroindene-1-carboxamide
SMILESCC(C)[C@H](Nc1nc(CNC(=O)C2CC(=O)c3ccccc32)nc2ccccc12)C(N)=O
InChIInChI=1S/C24H25N5O3/c1-13(2)21(22(25)31)29-23-16-9-5-6-10-18(16)27-20(28-23)12-26-24(32)17-11-19(30)15-8-4-3-7-14(15)17/h3-10,13,17,21H,11-12H2,1-2H3,(H2,25,31)(H,26,32)(H,27,28,29)/t17?,21-/m0/s1
InChIKeyLYUHSVVXBLJKTA-LFABVHOISA-N
XLogP2.54
TPSA127.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-3-oxo-1,2-dihydroindene-1-carboxamide?
The IUPAC name of N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-3-oxo-1,2-dihydroindene-1-carboxamide (CID 58797407) is N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-3-oxo-1,2-dihydroindene-1-carboxamide.
What is the SMILES notation for N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-3-oxo-1,2-dihydroindene-1-carboxamide?
The canonical SMILES for N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-3-oxo-1,2-dihydroindene-1-carboxamide is CC(C)[C@H](Nc1nc(CNC(=O)C2CC(=O)c3ccccc32)nc2ccccc12)C(N)=O.
What is the InChIKey of N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-3-oxo-1,2-dihydroindene-1-carboxamide?
The InChIKey is LYUHSVVXBLJKTA-LFABVHOISA-N. The full InChI is InChI=1S/C24H25N5O3/c1-13(2)21(22(25)31)29-23-16-9-5-6-10-18(16)27-20(28-23)12-26-24(32)17-11-19(30)15-8-4-3-7-14(15)17/h3-10,13,17,21H,11-12H2,1-2H3,(H2,25,31)(H,26,32)(H,27,28,29)/t17?,21-/m0/s1.
What are the key properties of N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-3-oxo-1,2-dihydroindene-1-carboxamide?
N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-3-oxo-1,2-dihydroindene-1-carboxamide has a molecular weight of 431.50 g/mol, XLogP of 2.54, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-3-oxo-1,2-dihydroindene-1-carboxamide is sourced from PubChem (CID 58797407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).