4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-N-(2-pyridin-4-ylpropan-2-yl)benzamide

C31H38N6O4S — CID 58117953

IUPAC4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-N-(2-pyridin-4-ylpropan-2-yl)benzamide
SMILESCC(C)(NC(=O)c1ccc(OC2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1)c1ccncc1
InChIInChI=1S/C31H38N6O4S/c1-31(2,22-7-14-32-15-8-22)36-29(38)21-3-5-24(6-4-21)41-25-9-16-37(17-10-25)30-34-26-13-20-42(39)27(26)28(35-30)33-23-11-18-40-19-12-23/h3-8,14-15,23,25H,9-13,16-20H2,1-2H3,(H,36,38)(H,33,34,35)
InChIKeyWUNTWTYBTFNLIA-UHFFFAOYSA-N
MW590.75 g/mol
LogP3.84
Rot. Bonds8

About 4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-N-(2-pyridin-4-ylpropan-2-yl)benzamide

4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-N-(2-pyridin-4-ylpropan-2-yl)benzamide (PubChem CID 58117953) has the molecular formula C31H38N6O4S and a molecular weight of 590.75 g/mol. Its IUPAC name is 4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-N-(2-pyridin-4-ylpropan-2-yl)benzamide.

Molecular Properties

Compound Name4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-N-(2-pyridin-4-ylpropan-2-yl)benzamide
PubChem CID58117953
Molecular FormulaC31H38N6O4S
Molecular Weight590.75 g/mol
Exact Mass590.27
IUPAC Name4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-N-(2-pyridin-4-ylpropan-2-yl)benzamide
SMILESCC(C)(NC(=O)c1ccc(OC2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1)c1ccncc1
InChIInChI=1S/C31H38N6O4S/c1-31(2,22-7-14-32-15-8-22)36-29(38)21-3-5-24(6-4-21)41-25-9-16-37(17-10-25)30-34-26-13-20-42(39)27(26)28(35-30)33-23-11-18-40-19-12-23/h3-8,14-15,23,25H,9-13,16-20H2,1-2H3,(H,36,38)(H,33,34,35)
InChIKeyWUNTWTYBTFNLIA-UHFFFAOYSA-N
XLogP3.84
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.75
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-N-(2-pyridin-4-ylpropan-2-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-N-(2-pyridin-4-ylpropan-2-yl)benzamide?
The IUPAC name of 4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-N-(2-pyridin-4-ylpropan-2-yl)benzamide (CID 58117953) is 4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-N-(2-pyridin-4-ylpropan-2-yl)benzamide.
What is the SMILES notation for 4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-N-(2-pyridin-4-ylpropan-2-yl)benzamide?
The canonical SMILES for 4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-N-(2-pyridin-4-ylpropan-2-yl)benzamide is CC(C)(NC(=O)c1ccc(OC2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1)c1ccncc1.
What is the InChIKey of 4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-N-(2-pyridin-4-ylpropan-2-yl)benzamide?
The InChIKey is WUNTWTYBTFNLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O4S/c1-31(2,22-7-14-32-15-8-22)36-29(38)21-3-5-24(6-4-21)41-25-9-16-37(17-10-25)30-34-26-13-20-42(39)27(26)28(35-30)33-23-11-18-40-19-12-23/h3-8,14-15,23,25H,9-13,16-20H2,1-2H3,(H,36,38)(H,33,34,35).
What are the key properties of 4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-N-(2-pyridin-4-ylpropan-2-yl)benzamide?
4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-N-(2-pyridin-4-ylpropan-2-yl)benzamide has a molecular weight of 590.75 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-N-(2-pyridin-4-ylpropan-2-yl)benzamide is sourced from PubChem (CID 58117953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).