1'-[4-[cyclopropyl(hydroxymethyl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-3-methylspiro[1H-quinazoline-4,4'-piperidine]-2-one

C23H28N6O3S — CID 66724425

About 1'-[4-[cyclopropyl(hydroxymethyl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-3-methylspiro[1H-quinazoline-4,4'-piperidine]-2-one

1'-[4-[cyclopropyl(hydroxymethyl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-3-methylspiro[1H-quinazoline-4,4'-piperidine]-2-one (PubChem CID 66724425) has the molecular formula C23H28N6O3S and a molecular weight of 468.58 g/mol. Its IUPAC name is 1'-[4-[cyclopropyl(hydroxymethyl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-3-methylspiro[1H-quinazoline-4,4'-piperidine]-2-one.

Molecular Properties

• Compound Name: 1'-[4-[cyclopropyl(hydroxymethyl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-3-methylspiro[1H-quinazoline-4,4'-piperidine]-2-one
• PubChem CID: 66724425
• Molecular Formula: C23H28N6O3S
• Molecular Weight: 468.58 g/mol
• Exact Mass: 468.19
• IUPAC Name: 1'-[4-[cyclopropyl(hydroxymethyl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-3-methylspiro[1H-quinazoline-4,4'-piperidine]-2-one
• SMILES: CN1C(=O)Nc2ccccc2C12CCN(c1nc3c(c(N(CO)C4CC4)n1)S(=O)CC3)CC2
• InChI: InChI=1S/C23H28N6O3S/c1-27-22(31)25-17-5-3-2-4-16(17)23(27)9-11-28(12-10-23)21-24-18-8-13-33(32)19(18)20(26-21)29(14-30)15-6-7-15/h2-5,15,30H,6-14H2,1H3,(H,25,31)
• InChIKey: HMKRBYQJWMWCFF-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 101.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.58
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1'-[4-[cyclopropyl(hydroxymethyl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-3-methylspiro[1H-quinazoline-4,4'-piperidine]-2-one?

The IUPAC name of 1'-[4-[cyclopropyl(hydroxymethyl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-3-methylspiro[1H-quinazoline-4,4'-piperidine]-2-one (CID 66724425) is 1'-[4-[cyclopropyl(hydroxymethyl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-3-methylspiro[1H-quinazoline-4,4'-piperidine]-2-one.

What is the SMILES notation for 1'-[4-[cyclopropyl(hydroxymethyl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-3-methylspiro[1H-quinazoline-4,4'-piperidine]-2-one?

The canonical SMILES for 1'-[4-[cyclopropyl(hydroxymethyl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-3-methylspiro[1H-quinazoline-4,4'-piperidine]-2-one is CN1C(=O)Nc2ccccc2C12CCN(c1nc3c(c(N(CO)C4CC4)n1)S(=O)CC3)CC2.

What is the InChIKey of 1'-[4-[cyclopropyl(hydroxymethyl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-3-methylspiro[1H-quinazoline-4,4'-piperidine]-2-one?

The InChIKey is HMKRBYQJWMWCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3S/c1-27-22(31)25-17-5-3-2-4-16(17)23(27)9-11-28(12-10-23)21-24-18-8-13-33(32)19(18)20(26-21)29(14-30)15-6-7-15/h2-5,15,30H,6-14H2,1H3,(H,25,31).

What are the key properties of 1'-[4-[cyclopropyl(hydroxymethyl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-3-methylspiro[1H-quinazoline-4,4'-piperidine]-2-one?

1'-[4-[cyclopropyl(hydroxymethyl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-3-methylspiro[1H-quinazoline-4,4'-piperidine]-2-one has a molecular weight of 468.58 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[4-[cyclopropyl(hydroxymethyl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-3-methylspiro[1H-quinazoline-4,4'-piperidine]-2-one is sourced from PubChem (CID 66724425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).