(2S)-N-[6-(5-chloro-6-methyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide

C24H22ClN9O4 — CID 118961200

IUPAC(2S)-N-[6-(5-chloro-6-methyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide
SMILESCc1cc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3cncc(-c4cnc(C)c(Cl)c4)n3)n(C)c2=O)no1
InChIInChI=1S/C24H22ClN9O4/c1-12-5-16(31-38-12)10-33-23(36)20-21(32(4)24(33)37)28-11-34(20)14(3)22(35)30-19-9-26-8-18(29-19)15-6-17(25)13(2)27-7-15/h5-9,11,14H,10H2,1-4H3,(H,29,30,35)/t14-/m0/s1
InChIKeyFNJBEWJWLFLGLN-AWEZNQCLSA-N
MW535.95 g/mol
LogP2.25
Rot. Bonds6

About (2S)-N-[6-(5-chloro-6-methyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide

(2S)-N-[6-(5-chloro-6-methyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide (PubChem CID 118961200) has the molecular formula C24H22ClN9O4 and a molecular weight of 535.95 g/mol. Its IUPAC name is (2S)-N-[6-(5-chloro-6-methyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[6-(5-chloro-6-methyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide
PubChem CID118961200
Molecular FormulaC24H22ClN9O4
Molecular Weight535.95 g/mol
Exact Mass535.15
IUPAC Name(2S)-N-[6-(5-chloro-6-methyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide
SMILESCc1cc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3cncc(-c4cnc(C)c(Cl)c4)n3)n(C)c2=O)no1
InChIInChI=1S/C24H22ClN9O4/c1-12-5-16(31-38-12)10-33-23(36)20-21(32(4)24(33)37)28-11-34(20)14(3)22(35)30-19-9-26-8-18(29-19)15-6-17(25)13(2)27-7-15/h5-9,11,14H,10H2,1-4H3,(H,29,30,35)/t14-/m0/s1
InChIKeyFNJBEWJWLFLGLN-AWEZNQCLSA-N
XLogP2.25
TPSA155.62 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.95
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (2S)-N-[6-(5-chloro-6-methyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[6-(5-chloro-6-methyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide?
The IUPAC name of (2S)-N-[6-(5-chloro-6-methyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide (CID 118961200) is (2S)-N-[6-(5-chloro-6-methyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide.
What is the SMILES notation for (2S)-N-[6-(5-chloro-6-methyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide?
The canonical SMILES for (2S)-N-[6-(5-chloro-6-methyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide is Cc1cc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3cncc(-c4cnc(C)c(Cl)c4)n3)n(C)c2=O)no1.
What is the InChIKey of (2S)-N-[6-(5-chloro-6-methyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide?
The InChIKey is FNJBEWJWLFLGLN-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H22ClN9O4/c1-12-5-16(31-38-12)10-33-23(36)20-21(32(4)24(33)37)28-11-34(20)14(3)22(35)30-19-9-26-8-18(29-19)15-6-17(25)13(2)27-7-15/h5-9,11,14H,10H2,1-4H3,(H,29,30,35)/t14-/m0/s1.
What are the key properties of (2S)-N-[6-(5-chloro-6-methyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide?
(2S)-N-[6-(5-chloro-6-methyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide has a molecular weight of 535.95 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[6-(5-chloro-6-methyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide is sourced from PubChem (CID 118961200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).