1-[4-[7-acetyl-4-(1,4-oxazepan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;2-(2-aminopyrimidin-5-yl)-6-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one

C45H53N13O6 — CID 67276531

About 1-[4-[7-acetyl-4-(1,4-oxazepan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;2-(2-aminopyrimidin-5-yl)-6-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one

1-[4-[7-acetyl-4-(1,4-oxazepan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;2-(2-aminopyrimidin-5-yl)-6-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one (PubChem CID 67276531) has the molecular formula C45H53N13O6 and a molecular weight of 872.00 g/mol. Its IUPAC name is 1-[4-[7-acetyl-4-(1,4-oxazepan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;2-(2-aminopyrimidin-5-yl)-6-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 1-[4-[7-acetyl-4-(1,4-oxazepan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;2-(2-aminopyrimidin-5-yl)-6-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
• PubChem CID: 67276531
• Molecular Formula: C45H53N13O6
• Molecular Weight: 872.00 g/mol
• Exact Mass: 871.42
• IUPAC Name: 1-[4-[7-acetyl-4-(1,4-oxazepan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;2-(2-aminopyrimidin-5-yl)-6-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
• SMILES: CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCCOCC4)n2)CCN(C(C)=O)C3)cc1.COc1ccc(CN2Cc3c(nc(-c4cnc(N)nc4)nc3N3CCOCC3)C2=O)cc1
• InChI: InChI=1S/C23H30N6O3.C22H23N7O3/c1-3-24-23(31)25-18-7-5-17(6-8-18)21-26-20-15-29(16(2)30)11-9-19(20)22(27-21)28-10-4-13-32-14-12-28;1-31-16-4-2-14(3-5-16)12-29-13-17-18(21(29)30)26-19(15-10-24-22(23)25-11-15)27-20(17)28-6-8-32-9-7-28/h5-8H,3-4,9-15H2,1-2H3,(H2,24,25,31);2-5,10-11H,6-9,12-13H2,1H3,(H2,23,24,25)
• InChIKey: QCQRILLUDAIROP-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 219.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.00
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-acetyl-4-(1,4-oxazepan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;2-(2-aminopyrimidin-5-yl)-6-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?

The IUPAC name of 1-[4-[7-acetyl-4-(1,4-oxazepan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;2-(2-aminopyrimidin-5-yl)-6-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one (CID 67276531) is 1-[4-[7-acetyl-4-(1,4-oxazepan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;2-(2-aminopyrimidin-5-yl)-6-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one.

What is the SMILES notation for 1-[4-[7-acetyl-4-(1,4-oxazepan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;2-(2-aminopyrimidin-5-yl)-6-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?

The canonical SMILES for 1-[4-[7-acetyl-4-(1,4-oxazepan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;2-(2-aminopyrimidin-5-yl)-6-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCCOCC4)n2)CCN(C(C)=O)C3)cc1.COc1ccc(CN2Cc3c(nc(-c4cnc(N)nc4)nc3N3CCOCC3)C2=O)cc1.

What is the InChIKey of 1-[4-[7-acetyl-4-(1,4-oxazepan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;2-(2-aminopyrimidin-5-yl)-6-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?

The InChIKey is QCQRILLUDAIROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O3.C22H23N7O3/c1-3-24-23(31)25-18-7-5-17(6-8-18)21-26-20-15-29(16(2)30)11-9-19(20)22(27-21)28-10-4-13-32-14-12-28;1-31-16-4-2-14(3-5-16)12-29-13-17-18(21(29)30)26-19(15-10-24-22(23)25-11-15)27-20(17)28-6-8-32-9-7-28/h5-8H,3-4,9-15H2,1-2H3,(H2,24,25,31);2-5,10-11H,6-9,12-13H2,1H3,(H2,23,24,25).

What are the key properties of 1-[4-[7-acetyl-4-(1,4-oxazepan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;2-(2-aminopyrimidin-5-yl)-6-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?

1-[4-[7-acetyl-4-(1,4-oxazepan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;2-(2-aminopyrimidin-5-yl)-6-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one has a molecular weight of 872.00 g/mol, XLogP of 3.93, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-acetyl-4-(1,4-oxazepan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;2-(2-aminopyrimidin-5-yl)-6-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one is sourced from PubChem (CID 67276531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).