(2S)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-3-[4-oxo-6-[(E)-3-(pyridin-2-ylamino)prop-1-enyl]-3H-quinazolin-2-yl]propanoic acid

C24H24ClN7O5S — CID 135469701

IUPAC(2S)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-3-[4-oxo-6-[(E)-3-(pyridin-2-ylamino)prop-1-enyl]-3H-quinazolin-2-yl]propanoic acid
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)N[C@@H](Cc1nc2ccc(/C=C/CNc3ccccn3)cc2c(=O)[nH]1)C(=O)O
InChIInChI=1S/C24H24ClN7O5S/c1-14-21(22(25)32(2)30-14)38(36,37)31-18(24(34)35)13-20-28-17-9-8-15(12-16(17)23(33)29-20)6-5-11-27-19-7-3-4-10-26-19/h3-10,12,18,31H,11,13H2,1-2H3,(H,26,27)(H,34,35)(H,28,29,33)/b6-5+/t18-/m0/s1
InChIKeyIPLXCJFVVWIQHL-QWNKOJSDSA-N
MW558.02 g/mol
LogP2.11
Rot. Bonds10

About (2S)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-3-[4-oxo-6-[(E)-3-(pyridin-2-ylamino)prop-1-enyl]-3H-quinazolin-2-yl]propanoic acid

(2S)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-3-[4-oxo-6-[(E)-3-(pyridin-2-ylamino)prop-1-enyl]-3H-quinazolin-2-yl]propanoic acid (PubChem CID 135469701) has the molecular formula C24H24ClN7O5S and a molecular weight of 558.02 g/mol. Its IUPAC name is (2S)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-3-[4-oxo-6-[(E)-3-(pyridin-2-ylamino)prop-1-enyl]-3H-quinazolin-2-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-3-[4-oxo-6-[(E)-3-(pyridin-2-ylamino)prop-1-enyl]-3H-quinazolin-2-yl]propanoic acid
PubChem CID135469701
Molecular FormulaC24H24ClN7O5S
Molecular Weight558.02 g/mol
Exact Mass557.12
IUPAC Name(2S)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-3-[4-oxo-6-[(E)-3-(pyridin-2-ylamino)prop-1-enyl]-3H-quinazolin-2-yl]propanoic acid
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)N[C@@H](Cc1nc2ccc(/C=C/CNc3ccccn3)cc2c(=O)[nH]1)C(=O)O
InChIInChI=1S/C24H24ClN7O5S/c1-14-21(22(25)32(2)30-14)38(36,37)31-18(24(34)35)13-20-28-17-9-8-15(12-16(17)23(33)29-20)6-5-11-27-19-7-3-4-10-26-19/h3-10,12,18,31H,11,13H2,1-2H3,(H,26,27)(H,34,35)(H,28,29,33)/b6-5+/t18-/m0/s1
InChIKeyIPLXCJFVVWIQHL-QWNKOJSDSA-N
XLogP2.11
TPSA171.96 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.02
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-3-[4-oxo-6-[(E)-3-(pyridin-2-ylamino)prop-1-enyl]-3H-quinazolin-2-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-3-[4-oxo-6-[(E)-3-(pyridin-2-ylamino)prop-1-enyl]-3H-quinazolin-2-yl]propanoic acid?
The IUPAC name of (2S)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-3-[4-oxo-6-[(E)-3-(pyridin-2-ylamino)prop-1-enyl]-3H-quinazolin-2-yl]propanoic acid (CID 135469701) is (2S)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-3-[4-oxo-6-[(E)-3-(pyridin-2-ylamino)prop-1-enyl]-3H-quinazolin-2-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-3-[4-oxo-6-[(E)-3-(pyridin-2-ylamino)prop-1-enyl]-3H-quinazolin-2-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-3-[4-oxo-6-[(E)-3-(pyridin-2-ylamino)prop-1-enyl]-3H-quinazolin-2-yl]propanoic acid is Cc1nn(C)c(Cl)c1S(=O)(=O)N[C@@H](Cc1nc2ccc(/C=C/CNc3ccccn3)cc2c(=O)[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-3-[4-oxo-6-[(E)-3-(pyridin-2-ylamino)prop-1-enyl]-3H-quinazolin-2-yl]propanoic acid?
The InChIKey is IPLXCJFVVWIQHL-QWNKOJSDSA-N. The full InChI is InChI=1S/C24H24ClN7O5S/c1-14-21(22(25)32(2)30-14)38(36,37)31-18(24(34)35)13-20-28-17-9-8-15(12-16(17)23(33)29-20)6-5-11-27-19-7-3-4-10-26-19/h3-10,12,18,31H,11,13H2,1-2H3,(H,26,27)(H,34,35)(H,28,29,33)/b6-5+/t18-/m0/s1.
What are the key properties of (2S)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-3-[4-oxo-6-[(E)-3-(pyridin-2-ylamino)prop-1-enyl]-3H-quinazolin-2-yl]propanoic acid?
(2S)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-3-[4-oxo-6-[(E)-3-(pyridin-2-ylamino)prop-1-enyl]-3H-quinazolin-2-yl]propanoic acid has a molecular weight of 558.02 g/mol, XLogP of 2.11, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-3-[4-oxo-6-[(E)-3-(pyridin-2-ylamino)prop-1-enyl]-3H-quinazolin-2-yl]propanoic acid is sourced from PubChem (CID 135469701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).