5-[7-[3-(cyclopropylsulfonylmethyl)phenyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine

C25H25N7O3S — CID 161224030

About 5-[7-[3-(cyclopropylsulfonylmethyl)phenyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine

5-[7-[3-(cyclopropylsulfonylmethyl)phenyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine (PubChem CID 161224030) has the molecular formula C25H25N7O3S and a molecular weight of 503.59 g/mol. Its IUPAC name is 5-[7-[3-(cyclopropylsulfonylmethyl)phenyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[7-[3-(cyclopropylsulfonylmethyl)phenyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine
• PubChem CID: 161224030
• Molecular Formula: C25H25N7O3S
• Molecular Weight: 503.59 g/mol
• Exact Mass: 503.17
• IUPAC Name: 5-[7-[3-(cyclopropylsulfonylmethyl)phenyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine
• SMILES: Nc1ncc(-c2nc(N3CCOCC3)c3ncc(-c4cccc(CS(=O)(=O)C5CC5)c4)cc3n2)cn1
• InChI: InChI=1S/C25H25N7O3S/c26-25-28-13-19(14-29-25)23-30-21-11-18(12-27-22(21)24(31-23)32-6-8-35-9-7-32)17-3-1-2-16(10-17)15-36(33,34)20-4-5-20/h1-3,10-14,20H,4-9,15H2,(H2,26,28,29)
• InChIKey: UXWSNVDVPQBOCL-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 137.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.59
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[7-[3-(cyclopropylsulfonylmethyl)phenyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine?

The IUPAC name of 5-[7-[3-(cyclopropylsulfonylmethyl)phenyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine (CID 161224030) is 5-[7-[3-(cyclopropylsulfonylmethyl)phenyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine.

What is the SMILES notation for 5-[7-[3-(cyclopropylsulfonylmethyl)phenyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine?

The canonical SMILES for 5-[7-[3-(cyclopropylsulfonylmethyl)phenyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine is Nc1ncc(-c2nc(N3CCOCC3)c3ncc(-c4cccc(CS(=O)(=O)C5CC5)c4)cc3n2)cn1.

What is the InChIKey of 5-[7-[3-(cyclopropylsulfonylmethyl)phenyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine?

The InChIKey is UXWSNVDVPQBOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O3S/c26-25-28-13-19(14-29-25)23-30-21-11-18(12-27-22(21)24(31-23)32-6-8-35-9-7-32)17-3-1-2-16(10-17)15-36(33,34)20-4-5-20/h1-3,10-14,20H,4-9,15H2,(H2,26,28,29).

What are the key properties of 5-[7-[3-(cyclopropylsulfonylmethyl)phenyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine?

5-[7-[3-(cyclopropylsulfonylmethyl)phenyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine has a molecular weight of 503.59 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-[3-(cyclopropylsulfonylmethyl)phenyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 161224030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).