[(3S)-3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyrrolidin-1-yl]-[(3S)-1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]pyrrolidin-3-yl]methanone

C44H52N10O6 — CID 178031318

About [(3S)-3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyrrolidin-1-yl]-[(3S)-1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]pyrrolidin-3-yl]methanone

[(3S)-3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyrrolidin-1-yl]-[(3S)-1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]pyrrolidin-3-yl]methanone (PubChem CID 178031318) has the molecular formula C44H52N10O6 and a molecular weight of 816.96 g/mol. Its IUPAC name is [(3S)-3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyrrolidin-1-yl]-[(3S)-1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]pyrrolidin-3-yl]methanone.

Molecular Properties

• Compound Name: [(3S)-3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyrrolidin-1-yl]-[(3S)-1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]pyrrolidin-3-yl]methanone
• PubChem CID: 178031318
• Molecular Formula: C44H52N10O6
• Molecular Weight: 816.96 g/mol
• Exact Mass: 816.41
• IUPAC Name: [(3S)-3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyrrolidin-1-yl]-[(3S)-1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]pyrrolidin-3-yl]methanone
• SMILES: CC(C)c1cc(C(=O)N2Cc3ccc(CN4CC[C@H](C(=O)N5CC[C@H](C(=O)N6CCc7c(nc(-c8cnc(N)nc8)nc7N7CCOCC7)C6)C5)C4)cc3C2)c(O)cc1O
• InChI: InChI=1S/C44H52N10O6/c1-26(2)34-16-35(38(56)17-37(34)55)43(59)54-22-28-4-3-27(15-31(28)24-54)20-50-8-5-29(21-50)41(57)52-9-6-30(23-52)42(58)53-10-7-33-36(25-53)48-39(32-18-46-44(45)47-19-32)49-40(33)51-11-13-60-14-12-51/h3-4,15-19,26,29-30,55-56H,5-14,20-25H2,1-2H3,(H2,45,46,47)/t29-,30-/m0/s1
• InChIKey: DDTKKVPCNPNXJG-KYJUHHDHSA-N
• XLogP: 3.30
• TPSA: 194.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.96
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyrrolidin-1-yl]-[(3S)-1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]pyrrolidin-3-yl]methanone?

The IUPAC name of [(3S)-3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyrrolidin-1-yl]-[(3S)-1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]pyrrolidin-3-yl]methanone (CID 178031318) is [(3S)-3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyrrolidin-1-yl]-[(3S)-1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]pyrrolidin-3-yl]methanone.

What is the SMILES notation for [(3S)-3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyrrolidin-1-yl]-[(3S)-1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]pyrrolidin-3-yl]methanone?

The canonical SMILES for [(3S)-3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyrrolidin-1-yl]-[(3S)-1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]pyrrolidin-3-yl]methanone is CC(C)c1cc(C(=O)N2Cc3ccc(CN4CC[C@H](C(=O)N5CC[C@H](C(=O)N6CCc7c(nc(-c8cnc(N)nc8)nc7N7CCOCC7)C6)C5)C4)cc3C2)c(O)cc1O.

What is the InChIKey of [(3S)-3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyrrolidin-1-yl]-[(3S)-1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]pyrrolidin-3-yl]methanone?

The InChIKey is DDTKKVPCNPNXJG-KYJUHHDHSA-N. The full InChI is InChI=1S/C44H52N10O6/c1-26(2)34-16-35(38(56)17-37(34)55)43(59)54-22-28-4-3-27(15-31(28)24-54)20-50-8-5-29(21-50)41(57)52-9-6-30(23-52)42(58)53-10-7-33-36(25-53)48-39(32-18-46-44(45)47-19-32)49-40(33)51-11-13-60-14-12-51/h3-4,15-19,26,29-30,55-56H,5-14,20-25H2,1-2H3,(H2,45,46,47)/t29-,30-/m0/s1.

What are the key properties of [(3S)-3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyrrolidin-1-yl]-[(3S)-1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]pyrrolidin-3-yl]methanone?

[(3S)-3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyrrolidin-1-yl]-[(3S)-1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]pyrrolidin-3-yl]methanone has a molecular weight of 816.96 g/mol, XLogP of 3.30, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyrrolidin-1-yl]-[(3S)-1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]pyrrolidin-3-yl]methanone is sourced from PubChem (CID 178031318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).