(2S)-N-[6-[2-(diethylamino)-1,4-dihydropyrimidin-5-yl]-2-pyridinyl]-2-[3,9-dimethyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-8H-purin-7-yl]propanamide

C28H36N10O4 — CID 146489904

About (2S)-N-[6-[2-(diethylamino)-1,4-dihydropyrimidin-5-yl]-2-pyridinyl]-2-[3,9-dimethyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-8H-purin-7-yl]propanamide

(2S)-N-[6-[2-(diethylamino)-1,4-dihydropyrimidin-5-yl]-2-pyridinyl]-2-[3,9-dimethyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-8H-purin-7-yl]propanamide (PubChem CID 146489904) has the molecular formula C28H36N10O4 and a molecular weight of 576.66 g/mol. Its IUPAC name is (2S)-N-[6-[2-(diethylamino)-1,4-dihydropyrimidin-5-yl]-2-pyridinyl]-2-[3,9-dimethyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-8H-purin-7-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[6-[2-(diethylamino)-1,4-dihydropyrimidin-5-yl]-2-pyridinyl]-2-[3,9-dimethyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-8H-purin-7-yl]propanamide
• PubChem CID: 146489904
• Molecular Formula: C28H36N10O4
• Molecular Weight: 576.66 g/mol
• Exact Mass: 576.29
• IUPAC Name: (2S)-N-[6-[2-(diethylamino)-1,4-dihydropyrimidin-5-yl]-2-pyridinyl]-2-[3,9-dimethyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-8H-purin-7-yl]propanamide
• SMILES: CCN(CC)C1=NCC(c2cccc(NC(=O)[C@H](C)N3CN(C)c4c3c(=O)n(Cc3cc(C)on3)c(=O)n4C)n2)=CN1
• InChI: InChI=1S/C28H36N10O4/c1-7-36(8-2)27-29-13-19(14-30-27)21-10-9-11-22(31-21)32-24(39)18(4)38-16-34(5)25-23(38)26(40)37(28(41)35(25)6)15-20-12-17(3)42-33-20/h9-13,18H,7-8,14-16H2,1-6H3,(H,29,30)(H,31,32,39)/t18-/m0/s1
• InChIKey: HCFKZKLNGNAXKS-SFHVURJKSA-N
• XLogP: 1.17
• TPSA: 146.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.66
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[6-[2-(diethylamino)-1,4-dihydropyrimidin-5-yl]-2-pyridinyl]-2-[3,9-dimethyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-8H-purin-7-yl]propanamide?

The IUPAC name of (2S)-N-[6-[2-(diethylamino)-1,4-dihydropyrimidin-5-yl]-2-pyridinyl]-2-[3,9-dimethyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-8H-purin-7-yl]propanamide (CID 146489904) is (2S)-N-[6-[2-(diethylamino)-1,4-dihydropyrimidin-5-yl]-2-pyridinyl]-2-[3,9-dimethyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-8H-purin-7-yl]propanamide.

What is the SMILES notation for (2S)-N-[6-[2-(diethylamino)-1,4-dihydropyrimidin-5-yl]-2-pyridinyl]-2-[3,9-dimethyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-8H-purin-7-yl]propanamide?

The canonical SMILES for (2S)-N-[6-[2-(diethylamino)-1,4-dihydropyrimidin-5-yl]-2-pyridinyl]-2-[3,9-dimethyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-8H-purin-7-yl]propanamide is CCN(CC)C1=NCC(c2cccc(NC(=O)[C@H](C)N3CN(C)c4c3c(=O)n(Cc3cc(C)on3)c(=O)n4C)n2)=CN1.

What is the InChIKey of (2S)-N-[6-[2-(diethylamino)-1,4-dihydropyrimidin-5-yl]-2-pyridinyl]-2-[3,9-dimethyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-8H-purin-7-yl]propanamide?

The InChIKey is HCFKZKLNGNAXKS-SFHVURJKSA-N. The full InChI is InChI=1S/C28H36N10O4/c1-7-36(8-2)27-29-13-19(14-30-27)21-10-9-11-22(31-21)32-24(39)18(4)38-16-34(5)25-23(38)26(40)37(28(41)35(25)6)15-20-12-17(3)42-33-20/h9-13,18H,7-8,14-16H2,1-6H3,(H,29,30)(H,31,32,39)/t18-/m0/s1.

What are the key properties of (2S)-N-[6-[2-(diethylamino)-1,4-dihydropyrimidin-5-yl]-2-pyridinyl]-2-[3,9-dimethyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-8H-purin-7-yl]propanamide?

(2S)-N-[6-[2-(diethylamino)-1,4-dihydropyrimidin-5-yl]-2-pyridinyl]-2-[3,9-dimethyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-8H-purin-7-yl]propanamide has a molecular weight of 576.66 g/mol, XLogP of 1.17, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[6-[2-(diethylamino)-1,4-dihydropyrimidin-5-yl]-2-pyridinyl]-2-[3,9-dimethyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-8H-purin-7-yl]propanamide is sourced from PubChem (CID 146489904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).