4-[[3-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

C38H35F4N9O3S — CID 164625934

About 4-[[3-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

4-[[3-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (PubChem CID 164625934) has the molecular formula C38H35F4N9O3S and a molecular weight of 773.82 g/mol. Its IUPAC name is 4-[[3-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

• Compound Name: 4-[[3-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
• PubChem CID: 164625934
• Molecular Formula: C38H35F4N9O3S
• Molecular Weight: 773.82 g/mol
• Exact Mass: 773.25
• IUPAC Name: 4-[[3-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
• SMILES: Cc1c(CN2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)cc3C(F)(F)F)nc12
• InChI: InChI=1S/C38H35F4N9O3S/c1-21-30(55-33-32(21)45-34(46-35(33)50-12-14-54-15-13-50)26-19-44-31(43)18-27(26)38(40,41)42)20-49-8-10-51(11-9-49)37(53)25-16-22(6-7-28(25)39)17-29-23-4-2-3-5-24(23)36(52)48-47-29/h2-7,16,18-19H,8-15,17,20H2,1H3,(H2,43,44)(H,48,52)
• InChIKey: IEZRNQOKFRKCBG-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 146.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	773.82
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?

The IUPAC name of 4-[[3-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (CID 164625934) is 4-[[3-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

What is the SMILES notation for 4-[[3-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?

The canonical SMILES for 4-[[3-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is Cc1c(CN2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)cc3C(F)(F)F)nc12.

What is the InChIKey of 4-[[3-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?

The InChIKey is IEZRNQOKFRKCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35F4N9O3S/c1-21-30(55-33-32(21)45-34(46-35(33)50-12-14-54-15-13-50)26-19-44-31(43)18-27(26)38(40,41)42)20-49-8-10-51(11-9-49)37(53)25-16-22(6-7-28(25)39)17-29-23-4-2-3-5-24(23)36(52)48-47-29/h2-7,16,18-19H,8-15,17,20H2,1H3,(H2,43,44)(H,48,52).

What are the key properties of 4-[[3-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?

4-[[3-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 773.82 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 164625934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).