[2-[4-[(4-butoxypyrimidin-2-yl)amino]phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-pyridin-3-ylmethanone

C32H36N8O3 — CID 70234520

About [2-[4-[(4-butoxypyrimidin-2-yl)amino]phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-pyridin-3-ylmethanone

[2-[4-[(4-butoxypyrimidin-2-yl)amino]phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-pyridin-3-ylmethanone (PubChem CID 70234520) has the molecular formula C32H36N8O3 and a molecular weight of 580.69 g/mol. Its IUPAC name is [2-[4-[(4-butoxypyrimidin-2-yl)amino]phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-pyridin-3-ylmethanone.

Molecular Properties

• Compound Name: [2-[4-[(4-butoxypyrimidin-2-yl)amino]phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-pyridin-3-ylmethanone
• PubChem CID: 70234520
• Molecular Formula: C32H36N8O3
• Molecular Weight: 580.69 g/mol
• Exact Mass: 580.29
• IUPAC Name: [2-[4-[(4-butoxypyrimidin-2-yl)amino]phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-pyridin-3-ylmethanone
• SMILES: CCCCOc1ccnc(Nc2ccc(-c3nc4c(c(N5CCOC[C@@H]5C)n3)CCN(C(=O)c3cccnc3)C4)cc2)n1
• InChI: InChI=1S/C32H36N8O3/c1-3-4-17-43-28-11-14-34-32(37-28)35-25-9-7-23(8-10-25)29-36-27-20-39(31(41)24-6-5-13-33-19-24)15-12-26(27)30(38-29)40-16-18-42-21-22(40)2/h5-11,13-14,19,22H,3-4,12,15-18,20-21H2,1-2H3,(H,34,35,37)/t22-/m0/s1
• InChIKey: UIAUYFVYZSVUOL-QFIPXVFZSA-N
• XLogP: 4.67
• TPSA: 118.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.69
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(4-butoxypyrimidin-2-yl)amino]phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-pyridin-3-ylmethanone?

The IUPAC name of [2-[4-[(4-butoxypyrimidin-2-yl)amino]phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-pyridin-3-ylmethanone (CID 70234520) is [2-[4-[(4-butoxypyrimidin-2-yl)amino]phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-pyridin-3-ylmethanone.

What is the SMILES notation for [2-[4-[(4-butoxypyrimidin-2-yl)amino]phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-pyridin-3-ylmethanone?

The canonical SMILES for [2-[4-[(4-butoxypyrimidin-2-yl)amino]phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-pyridin-3-ylmethanone is CCCCOc1ccnc(Nc2ccc(-c3nc4c(c(N5CCOC[C@@H]5C)n3)CCN(C(=O)c3cccnc3)C4)cc2)n1.

What is the InChIKey of [2-[4-[(4-butoxypyrimidin-2-yl)amino]phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-pyridin-3-ylmethanone?

The InChIKey is UIAUYFVYZSVUOL-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H36N8O3/c1-3-4-17-43-28-11-14-34-32(37-28)35-25-9-7-23(8-10-25)29-36-27-20-39(31(41)24-6-5-13-33-19-24)15-12-26(27)30(38-29)40-16-18-42-21-22(40)2/h5-11,13-14,19,22H,3-4,12,15-18,20-21H2,1-2H3,(H,34,35,37)/t22-/m0/s1.

What are the key properties of [2-[4-[(4-butoxypyrimidin-2-yl)amino]phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-pyridin-3-ylmethanone?

[2-[4-[(4-butoxypyrimidin-2-yl)amino]phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-pyridin-3-ylmethanone has a molecular weight of 580.69 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[(4-butoxypyrimidin-2-yl)amino]phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 70234520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).