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

C39H45N9O5 — CID 178031141

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

[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S)-1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]pyrrolidin-3-yl]methanone (PubChem CID 178031141) has the molecular formula C39H45N9O5 and a molecular weight of 719.85 g/mol. Its IUPAC name is [2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-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: [2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S)-1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]pyrrolidin-3-yl]methanone
• PubChem CID: 178031141
• Molecular Formula: C39H45N9O5
• Molecular Weight: 719.85 g/mol
• Exact Mass: 719.35
• IUPAC Name: [2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-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)N5CCc6c(nc(-c7cnc(N)nc7)nc6N6CCOCC6)C5)C4)cc3C2)c(O)cc1O
• InChI: InChI=1S/C39H45N9O5/c1-23(2)30-14-31(34(50)15-33(30)49)38(52)48-20-25-4-3-24(13-27(25)21-48)18-45-7-5-26(19-45)37(51)47-8-6-29-32(22-47)43-35(28-16-41-39(40)42-17-28)44-36(29)46-9-11-53-12-10-46/h3-4,13-17,23,26,49-50H,5-12,18-22H2,1-2H3,(H2,40,41,42)/t26-/m0/s1
• InChIKey: QHBIOVLAAJSOHZ-SANMLTNESA-N
• XLogP: 3.45
• TPSA: 174.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.85
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-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 [2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S)-1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]pyrrolidin-3-yl]methanone (CID 178031141) is [2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-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 [2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-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 [2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-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)N5CCc6c(nc(-c7cnc(N)nc7)nc6N6CCOCC6)C5)C4)cc3C2)c(O)cc1O.

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

The InChIKey is QHBIOVLAAJSOHZ-SANMLTNESA-N. The full InChI is InChI=1S/C39H45N9O5/c1-23(2)30-14-31(34(50)15-33(30)49)38(52)48-20-25-4-3-24(13-27(25)21-48)18-45-7-5-26(19-45)37(51)47-8-6-29-32(22-47)43-35(28-16-41-39(40)42-17-28)44-36(29)46-9-11-53-12-10-46/h3-4,13-17,23,26,49-50H,5-12,18-22H2,1-2H3,(H2,40,41,42)/t26-/m0/s1.

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

[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-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 719.85 g/mol, XLogP of 3.45, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-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 178031141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).