4-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(6-phenylmethoxy-2-pyridinyl)amino]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbaldehyde

C31H32N6O3 — CID 59239634

About 4-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(6-phenylmethoxy-2-pyridinyl)amino]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbaldehyde

4-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(6-phenylmethoxy-2-pyridinyl)amino]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbaldehyde (PubChem CID 59239634) has the molecular formula C31H32N6O3 and a molecular weight of 536.64 g/mol. Its IUPAC name is 4-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(6-phenylmethoxy-2-pyridinyl)amino]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbaldehyde.

Molecular Properties

• Compound Name: 4-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(6-phenylmethoxy-2-pyridinyl)amino]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbaldehyde
• PubChem CID: 59239634
• Molecular Formula: C31H32N6O3
• Molecular Weight: 536.64 g/mol
• Exact Mass: 536.25
• IUPAC Name: 4-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(6-phenylmethoxy-2-pyridinyl)amino]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbaldehyde
• SMILES: C[C@H]1COCCN1c1nc(-c2ccc(Nc3cccc(OCc4ccccc4)n3)cc2)nc2c1CCN(C=O)C2
• InChI: InChI=1S/C31H32N6O3/c1-22-19-39-17-16-37(22)31-26-14-15-36(21-38)18-27(26)33-30(35-31)24-10-12-25(13-11-24)32-28-8-5-9-29(34-28)40-20-23-6-3-2-4-7-23/h2-13,21-22H,14-20H2,1H3,(H,32,34)/t22-/m0/s1
• InChIKey: IXIPJNNBCPJDNO-QFIPXVFZSA-N
• XLogP: 4.60
• TPSA: 92.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.64
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(6-phenylmethoxy-2-pyridinyl)amino]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbaldehyde?

The IUPAC name of 4-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(6-phenylmethoxy-2-pyridinyl)amino]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbaldehyde (CID 59239634) is 4-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(6-phenylmethoxy-2-pyridinyl)amino]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbaldehyde.

What is the SMILES notation for 4-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(6-phenylmethoxy-2-pyridinyl)amino]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbaldehyde?

The canonical SMILES for 4-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(6-phenylmethoxy-2-pyridinyl)amino]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbaldehyde is C[C@H]1COCCN1c1nc(-c2ccc(Nc3cccc(OCc4ccccc4)n3)cc2)nc2c1CCN(C=O)C2.

What is the InChIKey of 4-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(6-phenylmethoxy-2-pyridinyl)amino]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbaldehyde?

The InChIKey is IXIPJNNBCPJDNO-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H32N6O3/c1-22-19-39-17-16-37(22)31-26-14-15-36(21-38)18-27(26)33-30(35-31)24-10-12-25(13-11-24)32-28-8-5-9-29(34-28)40-20-23-6-3-2-4-7-23/h2-13,21-22H,14-20H2,1H3,(H,32,34)/t22-/m0/s1.

What are the key properties of 4-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(6-phenylmethoxy-2-pyridinyl)amino]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbaldehyde?

4-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(6-phenylmethoxy-2-pyridinyl)amino]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbaldehyde has a molecular weight of 536.64 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(6-phenylmethoxy-2-pyridinyl)amino]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbaldehyde is sourced from PubChem (CID 59239634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).