N-[(3S)-1-[(4-aminoquinazolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxy-N-methylnaphthalene-2-sulfonamide

C25H25N5O4S — CID 54252937

IUPACN-[(3S)-1-[(4-aminoquinazolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxy-N-methylnaphthalene-2-sulfonamide
SMILESCOc1ccc2ccc(S(=O)(=O)N(C)[C@H]3CCN(Cc4ccc5ncnc(N)c5c4)C3=O)cc2c1
InChIInChI=1S/C25H25N5O4S/c1-29(35(32,33)20-7-5-17-4-6-19(34-2)12-18(17)13-20)23-9-10-30(25(23)31)14-16-3-8-22-21(11-16)24(26)28-15-27-22/h3-8,11-13,15,23H,9-10,14H2,1-2H3,(H2,26,27,28)/t23-/m0/s1
InChIKeyQYAREYZTGPFYKL-QHCPKHFHSA-N
MW491.57 g/mol
LogP2.80
Rot. Bonds6

About N-[(3S)-1-[(4-aminoquinazolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxy-N-methylnaphthalene-2-sulfonamide

N-[(3S)-1-[(4-aminoquinazolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxy-N-methylnaphthalene-2-sulfonamide (PubChem CID 54252937) has the molecular formula C25H25N5O4S and a molecular weight of 491.57 g/mol. Its IUPAC name is N-[(3S)-1-[(4-aminoquinazolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxy-N-methylnaphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[(3S)-1-[(4-aminoquinazolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxy-N-methylnaphthalene-2-sulfonamide
PubChem CID54252937
Molecular FormulaC25H25N5O4S
Molecular Weight491.57 g/mol
Exact Mass491.16
IUPAC NameN-[(3S)-1-[(4-aminoquinazolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxy-N-methylnaphthalene-2-sulfonamide
SMILESCOc1ccc2ccc(S(=O)(=O)N(C)[C@H]3CCN(Cc4ccc5ncnc(N)c5c4)C3=O)cc2c1
InChIInChI=1S/C25H25N5O4S/c1-29(35(32,33)20-7-5-17-4-6-19(34-2)12-18(17)13-20)23-9-10-30(25(23)31)14-16-3-8-22-21(11-16)24(26)28-15-27-22/h3-8,11-13,15,23H,9-10,14H2,1-2H3,(H2,26,27,28)/t23-/m0/s1
InChIKeyQYAREYZTGPFYKL-QHCPKHFHSA-N
XLogP2.80
TPSA118.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(4-aminoquinazolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxy-N-methylnaphthalene-2-sulfonamide?
The IUPAC name of N-[(3S)-1-[(4-aminoquinazolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxy-N-methylnaphthalene-2-sulfonamide (CID 54252937) is N-[(3S)-1-[(4-aminoquinazolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxy-N-methylnaphthalene-2-sulfonamide.
What is the SMILES notation for N-[(3S)-1-[(4-aminoquinazolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxy-N-methylnaphthalene-2-sulfonamide?
The canonical SMILES for N-[(3S)-1-[(4-aminoquinazolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxy-N-methylnaphthalene-2-sulfonamide is COc1ccc2ccc(S(=O)(=O)N(C)[C@H]3CCN(Cc4ccc5ncnc(N)c5c4)C3=O)cc2c1.
What is the InChIKey of N-[(3S)-1-[(4-aminoquinazolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxy-N-methylnaphthalene-2-sulfonamide?
The InChIKey is QYAREYZTGPFYKL-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H25N5O4S/c1-29(35(32,33)20-7-5-17-4-6-19(34-2)12-18(17)13-20)23-9-10-30(25(23)31)14-16-3-8-22-21(11-16)24(26)28-15-27-22/h3-8,11-13,15,23H,9-10,14H2,1-2H3,(H2,26,27,28)/t23-/m0/s1.
What are the key properties of N-[(3S)-1-[(4-aminoquinazolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxy-N-methylnaphthalene-2-sulfonamide?
N-[(3S)-1-[(4-aminoquinazolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxy-N-methylnaphthalene-2-sulfonamide has a molecular weight of 491.57 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[(4-aminoquinazolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxy-N-methylnaphthalene-2-sulfonamide is sourced from PubChem (CID 54252937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).