3-methyl-1-[3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]-3-pyridin-4-ylbutan-1-one

C32H39N5O3S — CID 58117741

IUPAC3-methyl-1-[3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]-3-pyridin-4-ylbutan-1-one
SMILESCC(C)(CC(=O)c1cccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)c1)c1ccncc1
InChIInChI=1S/C32H39N5O3S/c1-32(2,25-6-13-33-14-7-25)21-28(38)24-5-3-4-23(20-24)22-8-15-37(16-9-22)31-35-27-12-19-41(39)29(27)30(36-31)34-26-10-17-40-18-11-26/h3-7,13-14,20,22,26H,8-12,15-19,21H2,1-2H3,(H,34,35,36)
InChIKeyFOBGBKKYYIZCQH-UHFFFAOYSA-N
MW573.76 g/mol
LogP5.06
Rot. Bonds8

About 3-methyl-1-[3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]-3-pyridin-4-ylbutan-1-one

3-methyl-1-[3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]-3-pyridin-4-ylbutan-1-one (PubChem CID 58117741) has the molecular formula C32H39N5O3S and a molecular weight of 573.76 g/mol. Its IUPAC name is 3-methyl-1-[3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]-3-pyridin-4-ylbutan-1-one.

Molecular Properties

Compound Name3-methyl-1-[3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]-3-pyridin-4-ylbutan-1-one
PubChem CID58117741
Molecular FormulaC32H39N5O3S
Molecular Weight573.76 g/mol
Exact Mass573.28
IUPAC Name3-methyl-1-[3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]-3-pyridin-4-ylbutan-1-one
SMILESCC(C)(CC(=O)c1cccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)c1)c1ccncc1
InChIInChI=1S/C32H39N5O3S/c1-32(2,25-6-13-33-14-7-25)21-28(38)24-5-3-4-23(20-24)22-8-15-37(16-9-22)31-35-27-12-19-41(39)29(27)30(36-31)34-26-10-17-40-18-11-26/h3-7,13-14,20,22,26H,8-12,15-19,21H2,1-2H3,(H,34,35,36)
InChIKeyFOBGBKKYYIZCQH-UHFFFAOYSA-N
XLogP5.06
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.76
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-methyl-1-[3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]-3-pyridin-4-ylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]-3-pyridin-4-ylbutan-1-one?
The IUPAC name of 3-methyl-1-[3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]-3-pyridin-4-ylbutan-1-one (CID 58117741) is 3-methyl-1-[3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]-3-pyridin-4-ylbutan-1-one.
What is the SMILES notation for 3-methyl-1-[3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]-3-pyridin-4-ylbutan-1-one?
The canonical SMILES for 3-methyl-1-[3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]-3-pyridin-4-ylbutan-1-one is CC(C)(CC(=O)c1cccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)c1)c1ccncc1.
What is the InChIKey of 3-methyl-1-[3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]-3-pyridin-4-ylbutan-1-one?
The InChIKey is FOBGBKKYYIZCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O3S/c1-32(2,25-6-13-33-14-7-25)21-28(38)24-5-3-4-23(20-24)22-8-15-37(16-9-22)31-35-27-12-19-41(39)29(27)30(36-31)34-26-10-17-40-18-11-26/h3-7,13-14,20,22,26H,8-12,15-19,21H2,1-2H3,(H,34,35,36).
What are the key properties of 3-methyl-1-[3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]-3-pyridin-4-ylbutan-1-one?
3-methyl-1-[3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]-3-pyridin-4-ylbutan-1-one has a molecular weight of 573.76 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]-3-pyridin-4-ylbutan-1-one is sourced from PubChem (CID 58117741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).