[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[4-[[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]-3-methoxyphenyl]methanone

C49H54F3N9O6 — CID 178031160

About [2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[4-[[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]-3-methoxyphenyl]methanone

[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[4-[[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]-3-methoxyphenyl]methanone (PubChem CID 178031160) has the molecular formula C49H54F3N9O6 and a molecular weight of 922.02 g/mol. Its IUPAC name is [2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[4-[[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]-3-methoxyphenyl]methanone.

Molecular Properties

• Compound Name: [2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[4-[[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]-3-methoxyphenyl]methanone
• PubChem CID: 178031160
• Molecular Formula: C49H54F3N9O6
• Molecular Weight: 922.02 g/mol
• Exact Mass: 921.41
• IUPAC Name: [2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[4-[[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]-3-methoxyphenyl]methanone
• SMILES: COc1cc(C(=O)N2CCc3c(nc(-c4cnc(N)cc4C(F)(F)F)nc3N3CCOCC3)C2)ccc1CN1CCN(Cc2ccc3c(c2)CN(C(=O)c2cc(C(C)C)c(O)cc2O)C3)CC1
• InChI: InChI=1S/C49H54F3N9O6/c1-29(2)36-20-37(42(63)22-41(36)62)48(65)61-26-32-5-4-30(18-34(32)27-61)24-57-10-12-58(13-11-57)25-33-7-6-31(19-43(33)66-3)47(64)60-9-8-35-40(28-60)55-45(56-46(35)59-14-16-67-17-15-59)38-23-54-44(53)21-39(38)49(50,51)52/h4-7,18-23,29,62-63H,8-17,24-28H2,1-3H3,(H2,53,54)
• InChIKey: NKUGXBXTAFGDLJ-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 173.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	922.02
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[4-[[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]-3-methoxyphenyl]methanone?

The IUPAC name of [2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[4-[[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]-3-methoxyphenyl]methanone (CID 178031160) is [2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[4-[[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]-3-methoxyphenyl]methanone.

What is the SMILES notation for [2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[4-[[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]-3-methoxyphenyl]methanone?

The canonical SMILES for [2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[4-[[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]-3-methoxyphenyl]methanone is COc1cc(C(=O)N2CCc3c(nc(-c4cnc(N)cc4C(F)(F)F)nc3N3CCOCC3)C2)ccc1CN1CCN(Cc2ccc3c(c2)CN(C(=O)c2cc(C(C)C)c(O)cc2O)C3)CC1.

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

The InChIKey is NKUGXBXTAFGDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H54F3N9O6/c1-29(2)36-20-37(42(63)22-41(36)62)48(65)61-26-32-5-4-30(18-34(32)27-61)24-57-10-12-58(13-11-57)25-33-7-6-31(19-43(33)66-3)47(64)60-9-8-35-40(28-60)55-45(56-46(35)59-14-16-67-17-15-59)38-23-54-44(53)21-39(38)49(50,51)52/h4-7,18-23,29,62-63H,8-17,24-28H2,1-3H3,(H2,53,54).

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

[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[4-[[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]-3-methoxyphenyl]methanone has a molecular weight of 922.02 g/mol, XLogP of 6.19, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[4-[[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]-3-methoxyphenyl]methanone is sourced from PubChem (CID 178031160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).