1-[4-(hydroxymethyl)phenyl]-3-[4-[4-morpholin-4-yl-7-(morpholin-4-ylmethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one

C32H35N5O4 — CID 158960863

About 1-[4-(hydroxymethyl)phenyl]-3-[4-[4-morpholin-4-yl-7-(morpholin-4-ylmethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one

1-[4-(hydroxymethyl)phenyl]-3-[4-[4-morpholin-4-yl-7-(morpholin-4-ylmethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one (PubChem CID 158960863) has the molecular formula C32H35N5O4 and a molecular weight of 553.66 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)phenyl]-3-[4-[4-morpholin-4-yl-7-(morpholin-4-ylmethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one.

Molecular Properties

• Compound Name: 1-[4-(hydroxymethyl)phenyl]-3-[4-[4-morpholin-4-yl-7-(morpholin-4-ylmethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one
• PubChem CID: 158960863
• Molecular Formula: C32H35N5O4
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.27
• IUPAC Name: 1-[4-(hydroxymethyl)phenyl]-3-[4-[4-morpholin-4-yl-7-(morpholin-4-ylmethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one
• SMILES: O=C(Cc1ccc(CO)cc1)Cc1ccc(-c2nc(N3CCOCC3)c3ncc(CN4CCOCC4)cc3n2)cc1
• InChI: InChI=1S/C32H35N5O4/c38-22-25-3-1-23(2-4-25)17-28(39)18-24-5-7-27(8-6-24)31-34-29-19-26(21-36-9-13-40-14-10-36)20-33-30(29)32(35-31)37-11-15-41-16-12-37/h1-8,19-20,38H,9-18,21-22H2
• InChIKey: JMPHBXRSGVBWRD-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 100.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxymethyl)phenyl]-3-[4-[4-morpholin-4-yl-7-(morpholin-4-ylmethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one?

The IUPAC name of 1-[4-(hydroxymethyl)phenyl]-3-[4-[4-morpholin-4-yl-7-(morpholin-4-ylmethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one (CID 158960863) is 1-[4-(hydroxymethyl)phenyl]-3-[4-[4-morpholin-4-yl-7-(morpholin-4-ylmethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one.

What is the SMILES notation for 1-[4-(hydroxymethyl)phenyl]-3-[4-[4-morpholin-4-yl-7-(morpholin-4-ylmethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one?

The canonical SMILES for 1-[4-(hydroxymethyl)phenyl]-3-[4-[4-morpholin-4-yl-7-(morpholin-4-ylmethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one is O=C(Cc1ccc(CO)cc1)Cc1ccc(-c2nc(N3CCOCC3)c3ncc(CN4CCOCC4)cc3n2)cc1.

What is the InChIKey of 1-[4-(hydroxymethyl)phenyl]-3-[4-[4-morpholin-4-yl-7-(morpholin-4-ylmethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one?

The InChIKey is JMPHBXRSGVBWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O4/c38-22-25-3-1-23(2-4-25)17-28(39)18-24-5-7-27(8-6-24)31-34-29-19-26(21-36-9-13-40-14-10-36)20-33-30(29)32(35-31)37-11-15-41-16-12-37/h1-8,19-20,38H,9-18,21-22H2.

What are the key properties of 1-[4-(hydroxymethyl)phenyl]-3-[4-[4-morpholin-4-yl-7-(morpholin-4-ylmethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one?

1-[4-(hydroxymethyl)phenyl]-3-[4-[4-morpholin-4-yl-7-(morpholin-4-ylmethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one has a molecular weight of 553.66 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(hydroxymethyl)phenyl]-3-[4-[4-morpholin-4-yl-7-(morpholin-4-ylmethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one is sourced from PubChem (CID 158960863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).