(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-dioxo-4,5-dihydropurin-7-yl]propanamide

C24H24ClN9O4 — CID 139269428

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-dioxo-4,5-dihydropurin-7-yl]propanamide
SMILESCc1cc(CN2C(=O)C3C(N=CN3[C@@H](C)C(=O)Nc3cncc(-c4cnc(C)c(Cl)c4)n3)N(C)C2=O)no1
InChIInChI=1S/C24H24ClN9O4/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/h5-9,11,14,20-21H,10H2,1-4H3,(H,29,30,35)/t14-,20?,21?/m0/s1
InChIKeyKACWQJVBOZFYAV-YJPTXTSQSA-N
MW537.97 g/mol
LogP2.26
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-dioxo-4,5-dihydropurin-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-dioxo-4,5-dihydropurin-7-yl]propanamide (PubChem CID 139269428) has the molecular formula C24H24ClN9O4 and a molecular weight of 537.97 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-dioxo-4,5-dihydropurin-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-dioxo-4,5-dihydropurin-7-yl]propanamide
PubChem CID139269428
Molecular FormulaC24H24ClN9O4
Molecular Weight537.97 g/mol
Exact Mass537.16
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-dioxo-4,5-dihydropurin-7-yl]propanamide
SMILESCc1cc(CN2C(=O)C3C(N=CN3[C@@H](C)C(=O)Nc3cncc(-c4cnc(C)c(Cl)c4)n3)N(C)C2=O)no1
InChIInChI=1S/C24H24ClN9O4/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/h5-9,11,14,20-21H,10H2,1-4H3,(H,29,30,35)/t14-,20?,21?/m0/s1
InChIKeyKACWQJVBOZFYAV-YJPTXTSQSA-N
XLogP2.26
TPSA150.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.97
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-dioxo-4,5-dihydropurin-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-dioxo-4,5-dihydropurin-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-dioxo-4,5-dihydropurin-7-yl]propanamide (CID 139269428) 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-dioxo-4,5-dihydropurin-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-dioxo-4,5-dihydropurin-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-dioxo-4,5-dihydropurin-7-yl]propanamide is Cc1cc(CN2C(=O)C3C(N=CN3[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-dioxo-4,5-dihydropurin-7-yl]propanamide?
The InChIKey is KACWQJVBOZFYAV-YJPTXTSQSA-N. The full InChI is InChI=1S/C24H24ClN9O4/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/h5-9,11,14,20-21H,10H2,1-4H3,(H,29,30,35)/t14-,20?,21?/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-dioxo-4,5-dihydropurin-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-dioxo-4,5-dihydropurin-7-yl]propanamide has a molecular weight of 537.97 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 10 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-dioxo-4,5-dihydropurin-7-yl]propanamide is sourced from PubChem (CID 139269428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).