4-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1-[[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methyl]pyridin-2-one

C48H52F3N9O6 — CID 178031028

About 4-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1-[[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methyl]pyridin-2-one

4-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1-[[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methyl]pyridin-2-one (PubChem CID 178031028) has the molecular formula C48H52F3N9O6 and a molecular weight of 907.99 g/mol. Its IUPAC name is 4-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1-[[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methyl]pyridin-2-one.

Molecular Properties

• Compound Name: 4-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1-[[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methyl]pyridin-2-one
• PubChem CID: 178031028
• Molecular Formula: C48H52F3N9O6
• Molecular Weight: 907.99 g/mol
• Exact Mass: 907.40
• IUPAC Name: 4-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1-[[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methyl]pyridin-2-one
• SMILES: CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCC(Cn5ccc(C(=O)N6CCc7c(nc(-c8cnc(N)cc8C(F)(F)F)nc7N7CCOCC7)C6)cc5=O)CC4)cc3C2)c(O)cc1O
• InChI: InChI=1S/C48H52F3N9O6/c1-28(2)35-19-36(41(62)21-40(35)61)47(65)60-25-32-4-3-30(17-33(32)26-60)23-56-9-5-29(6-10-56)24-58-11-7-31(18-43(58)63)46(64)59-12-8-34-39(27-59)54-44(55-45(34)57-13-15-66-16-14-57)37-22-53-42(52)20-38(37)48(49,50)51/h3-4,7,11,17-22,28-29,61-62H,5-6,8-10,12-16,23-27H2,1-2H3,(H2,52,53)
• InChIKey: BOGAOSCJKCGTNR-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 183.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.99
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1-[[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methyl]pyridin-2-one?

The IUPAC name of 4-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1-[[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methyl]pyridin-2-one (CID 178031028) is 4-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1-[[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methyl]pyridin-2-one.

What is the SMILES notation for 4-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1-[[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methyl]pyridin-2-one?

The canonical SMILES for 4-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1-[[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methyl]pyridin-2-one is CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCC(Cn5ccc(C(=O)N6CCc7c(nc(-c8cnc(N)cc8C(F)(F)F)nc7N7CCOCC7)C6)cc5=O)CC4)cc3C2)c(O)cc1O.

What is the InChIKey of 4-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1-[[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methyl]pyridin-2-one?

The InChIKey is BOGAOSCJKCGTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52F3N9O6/c1-28(2)35-19-36(41(62)21-40(35)61)47(65)60-25-32-4-3-30(17-33(32)26-60)23-56-9-5-29(6-10-56)24-58-11-7-31(18-43(58)63)46(64)59-12-8-34-39(27-59)54-44(55-45(34)57-13-15-66-16-14-57)37-22-53-42(52)20-38(37)48(49,50)51/h3-4,7,11,17-22,28-29,61-62H,5-6,8-10,12-16,23-27H2,1-2H3,(H2,52,53).

What are the key properties of 4-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1-[[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methyl]pyridin-2-one?

4-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1-[[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methyl]pyridin-2-one has a molecular weight of 907.99 g/mol, XLogP of 5.94, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1-[[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methyl]pyridin-2-one is sourced from PubChem (CID 178031028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).