3-methyl-1'-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]spiro[4a,8a-dihydro-1H-quinazoline-4,4'-piperidine]-2-one

C24H32N6O3S — CID 91602697

IUPAC3-methyl-1'-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]spiro[4a,8a-dihydro-1H-quinazoline-4,4'-piperidine]-2-one
SMILESCN1C(=O)NC2C=CC=CC2C12CCN(c1nc3c(c(NC4CCOCC4)n1)S(=O)CC3)CC2
InChIInChI=1S/C24H32N6O3S/c1-29-23(31)27-18-5-3-2-4-17(18)24(29)9-11-30(12-10-24)22-26-19-8-15-34(32)20(19)21(28-22)25-16-6-13-33-14-7-16/h2-5,16-18H,6-15H2,1H3,(H,27,31)(H,25,26,28)
InChIKeyXQLKLXHEMZHZIJ-UHFFFAOYSA-N
MW484.63 g/mol
LogP1.84
Rot. Bonds3

About 3-methyl-1'-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]spiro[4a,8a-dihydro-1H-quinazoline-4,4'-piperidine]-2-one

3-methyl-1'-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]spiro[4a,8a-dihydro-1H-quinazoline-4,4'-piperidine]-2-one (PubChem CID 91602697) has the molecular formula C24H32N6O3S and a molecular weight of 484.63 g/mol. Its IUPAC name is 3-methyl-1'-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]spiro[4a,8a-dihydro-1H-quinazoline-4,4'-piperidine]-2-one.

Molecular Properties

Compound Name3-methyl-1'-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]spiro[4a,8a-dihydro-1H-quinazoline-4,4'-piperidine]-2-one
PubChem CID91602697
Molecular FormulaC24H32N6O3S
Molecular Weight484.63 g/mol
Exact Mass484.23
IUPAC Name3-methyl-1'-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]spiro[4a,8a-dihydro-1H-quinazoline-4,4'-piperidine]-2-one
SMILESCN1C(=O)NC2C=CC=CC2C12CCN(c1nc3c(c(NC4CCOCC4)n1)S(=O)CC3)CC2
InChIInChI=1S/C24H32N6O3S/c1-29-23(31)27-18-5-3-2-4-17(18)24(29)9-11-30(12-10-24)22-26-19-8-15-34(32)20(19)21(28-22)25-16-6-13-33-14-7-16/h2-5,16-18H,6-15H2,1H3,(H,27,31)(H,25,26,28)
InChIKeyXQLKLXHEMZHZIJ-UHFFFAOYSA-N
XLogP1.84
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.63
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-methyl-1'-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]spiro[4a,8a-dihydro-1H-quinazoline-4,4'-piperidine]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1'-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]spiro[4a,8a-dihydro-1H-quinazoline-4,4'-piperidine]-2-one?
The IUPAC name of 3-methyl-1'-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]spiro[4a,8a-dihydro-1H-quinazoline-4,4'-piperidine]-2-one (CID 91602697) is 3-methyl-1'-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]spiro[4a,8a-dihydro-1H-quinazoline-4,4'-piperidine]-2-one.
What is the SMILES notation for 3-methyl-1'-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]spiro[4a,8a-dihydro-1H-quinazoline-4,4'-piperidine]-2-one?
The canonical SMILES for 3-methyl-1'-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]spiro[4a,8a-dihydro-1H-quinazoline-4,4'-piperidine]-2-one is CN1C(=O)NC2C=CC=CC2C12CCN(c1nc3c(c(NC4CCOCC4)n1)S(=O)CC3)CC2.
What is the InChIKey of 3-methyl-1'-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]spiro[4a,8a-dihydro-1H-quinazoline-4,4'-piperidine]-2-one?
The InChIKey is XQLKLXHEMZHZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O3S/c1-29-23(31)27-18-5-3-2-4-17(18)24(29)9-11-30(12-10-24)22-26-19-8-15-34(32)20(19)21(28-22)25-16-6-13-33-14-7-16/h2-5,16-18H,6-15H2,1H3,(H,27,31)(H,25,26,28).
What are the key properties of 3-methyl-1'-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]spiro[4a,8a-dihydro-1H-quinazoline-4,4'-piperidine]-2-one?
3-methyl-1'-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]spiro[4a,8a-dihydro-1H-quinazoline-4,4'-piperidine]-2-one has a molecular weight of 484.63 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1'-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]spiro[4a,8a-dihydro-1H-quinazoline-4,4'-piperidine]-2-one is sourced from PubChem (CID 91602697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).