1-[4-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(6-phenylmethoxy-2-pyridinyl)amino]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone;N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]-6-phenylmethoxypyridin-2-amine

C62H66N12O5 — CID 87300038

About 1-[4-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(6-phenylmethoxy-2-pyridinyl)amino]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone;N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]-6-phenylmethoxypyridin-2-amine

1-[4-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(6-phenylmethoxy-2-pyridinyl)amino]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone;N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]-6-phenylmethoxypyridin-2-amine (PubChem CID 87300038) has the molecular formula C62H66N12O5 and a molecular weight of 1059.29 g/mol. Its IUPAC name is 1-[4-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(6-phenylmethoxy-2-pyridinyl)amino]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone;N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]-6-phenylmethoxypyridin-2-amine.

Molecular Properties

• Compound Name: 1-[4-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(6-phenylmethoxy-2-pyridinyl)amino]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone;N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]-6-phenylmethoxypyridin-2-amine
• PubChem CID: 87300038
• Molecular Formula: C62H66N12O5
• Molecular Weight: 1059.29 g/mol
• Exact Mass: 1058.53
• IUPAC Name: 1-[4-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(6-phenylmethoxy-2-pyridinyl)amino]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone;N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]-6-phenylmethoxypyridin-2-amine
• SMILES: CC(=O)N1CCc2c(nc(-c3ccc(Nc4cccc(OCc5ccccc5)n4)cc3)nc2N2CCOC[C@@H]2C)C1.C[C@H]1COCCN1c1nc(-c2ccc(Nc3cccc(OCc4ccccc4)n3)cc2)nc2c1CCNC2
• InChI: InChI=1S/C32H34N6O3.C30H32N6O2/c1-22-20-40-18-17-38(22)32-27-15-16-37(23(2)39)19-28(27)34-31(36-32)25-11-13-26(14-12-25)33-29-9-6-10-30(35-29)41-21-24-7-4-3-5-8-24;1-21-19-37-17-16-36(21)30-25-14-15-31-18-26(25)33-29(35-30)23-10-12-24(13-11-23)32-27-8-5-9-28(34-27)38-20-22-6-3-2-4-7-22/h3-14,22H,15-21H2,1-2H3,(H,33,35);2-13,21,31H,14-20H2,1H3,(H,32,34)/t22-;21-/m00/s1
• InChIKey: CBDKVVZUWYNBCO-RANJIIOLSA-N
• XLogP: 9.72
• TPSA: 177.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.29
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(6-phenylmethoxy-2-pyridinyl)amino]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone;N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]-6-phenylmethoxypyridin-2-amine?

The IUPAC name of 1-[4-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(6-phenylmethoxy-2-pyridinyl)amino]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone;N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]-6-phenylmethoxypyridin-2-amine (CID 87300038) is 1-[4-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(6-phenylmethoxy-2-pyridinyl)amino]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone;N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]-6-phenylmethoxypyridin-2-amine.

What is the SMILES notation for 1-[4-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(6-phenylmethoxy-2-pyridinyl)amino]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone;N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]-6-phenylmethoxypyridin-2-amine?

The canonical SMILES for 1-[4-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(6-phenylmethoxy-2-pyridinyl)amino]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone;N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]-6-phenylmethoxypyridin-2-amine is CC(=O)N1CCc2c(nc(-c3ccc(Nc4cccc(OCc5ccccc5)n4)cc3)nc2N2CCOC[C@@H]2C)C1.C[C@H]1COCCN1c1nc(-c2ccc(Nc3cccc(OCc4ccccc4)n3)cc2)nc2c1CCNC2.

What is the InChIKey of 1-[4-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(6-phenylmethoxy-2-pyridinyl)amino]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone;N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]-6-phenylmethoxypyridin-2-amine?

The InChIKey is CBDKVVZUWYNBCO-RANJIIOLSA-N. The full InChI is InChI=1S/C32H34N6O3.C30H32N6O2/c1-22-20-40-18-17-38(22)32-27-15-16-37(23(2)39)19-28(27)34-31(36-32)25-11-13-26(14-12-25)33-29-9-6-10-30(35-29)41-21-24-7-4-3-5-8-24;1-21-19-37-17-16-36(21)30-25-14-15-31-18-26(25)33-29(35-30)23-10-12-24(13-11-23)32-27-8-5-9-28(34-27)38-20-22-6-3-2-4-7-22/h3-14,22H,15-21H2,1-2H3,(H,33,35);2-13,21,31H,14-20H2,1H3,(H,32,34)/t22-;21-/m00/s1.

What are the key properties of 1-[4-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(6-phenylmethoxy-2-pyridinyl)amino]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone;N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]-6-phenylmethoxypyridin-2-amine?

1-[4-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(6-phenylmethoxy-2-pyridinyl)amino]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone;N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]-6-phenylmethoxypyridin-2-amine has a molecular weight of 1059.29 g/mol, XLogP of 9.72, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(6-phenylmethoxy-2-pyridinyl)amino]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone;N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]-6-phenylmethoxypyridin-2-amine is sourced from PubChem (CID 87300038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).