(2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methyl-N-pentan-3-ylpropanamide

C29H31ClFN5O5S — CID 147772806

IUPAC(2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methyl-N-pentan-3-ylpropanamide
SMILESCCC(CC)NC(=O)[C@H](C)Cn1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4Cl)c3)cc2c1=O
InChIInChI=1S/C29H31ClFN5O5S/c1-5-21(6-2)34-27(37)17(3)15-36-16-33-24-9-7-18(11-22(24)29(36)38)19-12-25(28(41-4)32-14-19)35-42(39,40)26-10-8-20(31)13-23(26)30/h7-14,16-17,21,35H,5-6,15H2,1-4H3,(H,34,37)/t17-/m1/s1
InChIKeyHGGKVRQYKXRUFX-QGZVFWFLSA-N
MW616.12 g/mol
LogP5.00
Rot. Bonds11

About (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methyl-N-pentan-3-ylpropanamide

(2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methyl-N-pentan-3-ylpropanamide (PubChem CID 147772806) has the molecular formula C29H31ClFN5O5S and a molecular weight of 616.12 g/mol. Its IUPAC name is (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methyl-N-pentan-3-ylpropanamide.

Molecular Properties

Compound Name(2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methyl-N-pentan-3-ylpropanamide
PubChem CID147772806
Molecular FormulaC29H31ClFN5O5S
Molecular Weight616.12 g/mol
Exact Mass615.17
IUPAC Name(2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methyl-N-pentan-3-ylpropanamide
SMILESCCC(CC)NC(=O)[C@H](C)Cn1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4Cl)c3)cc2c1=O
InChIInChI=1S/C29H31ClFN5O5S/c1-5-21(6-2)34-27(37)17(3)15-36-16-33-24-9-7-18(11-22(24)29(36)38)19-12-25(28(41-4)32-14-19)35-42(39,40)26-10-8-20(31)13-23(26)30/h7-14,16-17,21,35H,5-6,15H2,1-4H3,(H,34,37)/t17-/m1/s1
InChIKeyHGGKVRQYKXRUFX-QGZVFWFLSA-N
XLogP5.00
TPSA132.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.12
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methyl-N-pentan-3-ylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methyl-N-pentan-3-ylpropanamide?
The IUPAC name of (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methyl-N-pentan-3-ylpropanamide (CID 147772806) is (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methyl-N-pentan-3-ylpropanamide.
What is the SMILES notation for (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methyl-N-pentan-3-ylpropanamide?
The canonical SMILES for (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methyl-N-pentan-3-ylpropanamide is CCC(CC)NC(=O)[C@H](C)Cn1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4Cl)c3)cc2c1=O.
What is the InChIKey of (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methyl-N-pentan-3-ylpropanamide?
The InChIKey is HGGKVRQYKXRUFX-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H31ClFN5O5S/c1-5-21(6-2)34-27(37)17(3)15-36-16-33-24-9-7-18(11-22(24)29(36)38)19-12-25(28(41-4)32-14-19)35-42(39,40)26-10-8-20(31)13-23(26)30/h7-14,16-17,21,35H,5-6,15H2,1-4H3,(H,34,37)/t17-/m1/s1.
What are the key properties of (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methyl-N-pentan-3-ylpropanamide?
(2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methyl-N-pentan-3-ylpropanamide has a molecular weight of 616.12 g/mol, XLogP of 5.00, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methyl-N-pentan-3-ylpropanamide is sourced from PubChem (CID 147772806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).