1-[4-[4-(3-methylmorpholin-4-yl)-7-(2-methylpyrimidin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1,2-oxazol-3-yl)urea

C27H29N9O3 — CID 67176613

About 1-[4-[4-(3-methylmorpholin-4-yl)-7-(2-methylpyrimidin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1,2-oxazol-3-yl)urea

1-[4-[4-(3-methylmorpholin-4-yl)-7-(2-methylpyrimidin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1,2-oxazol-3-yl)urea (PubChem CID 67176613) has the molecular formula C27H29N9O3 and a molecular weight of 527.59 g/mol. Its IUPAC name is 1-[4-[4-(3-methylmorpholin-4-yl)-7-(2-methylpyrimidin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1,2-oxazol-3-yl)urea.

Molecular Properties

• Compound Name: 1-[4-[4-(3-methylmorpholin-4-yl)-7-(2-methylpyrimidin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1,2-oxazol-3-yl)urea
• PubChem CID: 67176613
• Molecular Formula: C27H29N9O3
• Molecular Weight: 527.59 g/mol
• Exact Mass: 527.24
• IUPAC Name: 1-[4-[4-(3-methylmorpholin-4-yl)-7-(2-methylpyrimidin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1,2-oxazol-3-yl)urea
• SMILES: Cc1nccc(N2CCc3c(nc(-c4ccc(NC(=O)Nc5ccon5)cc4)nc3N3CCOCC3C)C2)n1
• InChI: InChI=1S/C27H29N9O3/c1-17-16-38-14-12-36(17)26-21-8-11-35(24-7-10-28-18(2)29-24)15-22(21)31-25(33-26)19-3-5-20(6-4-19)30-27(37)32-23-9-13-39-34-23/h3-7,9-10,13,17H,8,11-12,14-16H2,1-2H3,(H2,30,32,34,37)
• InChIKey: LRFQTYFPMHOIBH-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 134.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.59
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-methylmorpholin-4-yl)-7-(2-methylpyrimidin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1,2-oxazol-3-yl)urea?

The IUPAC name of 1-[4-[4-(3-methylmorpholin-4-yl)-7-(2-methylpyrimidin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1,2-oxazol-3-yl)urea (CID 67176613) is 1-[4-[4-(3-methylmorpholin-4-yl)-7-(2-methylpyrimidin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1,2-oxazol-3-yl)urea.

What is the SMILES notation for 1-[4-[4-(3-methylmorpholin-4-yl)-7-(2-methylpyrimidin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1,2-oxazol-3-yl)urea?

The canonical SMILES for 1-[4-[4-(3-methylmorpholin-4-yl)-7-(2-methylpyrimidin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1,2-oxazol-3-yl)urea is Cc1nccc(N2CCc3c(nc(-c4ccc(NC(=O)Nc5ccon5)cc4)nc3N3CCOCC3C)C2)n1.

What is the InChIKey of 1-[4-[4-(3-methylmorpholin-4-yl)-7-(2-methylpyrimidin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1,2-oxazol-3-yl)urea?

The InChIKey is LRFQTYFPMHOIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N9O3/c1-17-16-38-14-12-36(17)26-21-8-11-35(24-7-10-28-18(2)29-24)15-22(21)31-25(33-26)19-3-5-20(6-4-19)30-27(37)32-23-9-13-39-34-23/h3-7,9-10,13,17H,8,11-12,14-16H2,1-2H3,(H2,30,32,34,37).

What are the key properties of 1-[4-[4-(3-methylmorpholin-4-yl)-7-(2-methylpyrimidin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1,2-oxazol-3-yl)urea?

1-[4-[4-(3-methylmorpholin-4-yl)-7-(2-methylpyrimidin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1,2-oxazol-3-yl)urea has a molecular weight of 527.59 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(3-methylmorpholin-4-yl)-7-(2-methylpyrimidin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1,2-oxazol-3-yl)urea is sourced from PubChem (CID 67176613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).