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

C31H38N6O3S — CID 58117866

IUPAC3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-pyridin-4-ylpropan-2-yl)benzamide
SMILESCC(C)(NC(=O)c1cccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)c1)c1ccncc1
InChIInChI=1S/C31H38N6O3S/c1-31(2,24-6-13-32-14-7-24)36-29(38)23-5-3-4-22(20-23)21-8-15-37(16-9-21)30-34-26-12-19-41(39)27(26)28(35-30)33-25-10-17-40-18-11-25/h3-7,13-14,20-21,25H,8-12,15-19H2,1-2H3,(H,36,38)(H,33,34,35)
InChIKeyADSLMNDJALJYLT-UHFFFAOYSA-N
MW574.75 g/mol
LogP4.18
Rot. Bonds7

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

3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-pyridin-4-ylpropan-2-yl)benzamide (PubChem CID 58117866) has the molecular formula C31H38N6O3S and a molecular weight of 574.75 g/mol. Its IUPAC name is 3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-pyridin-4-ylpropan-2-yl)benzamide.

Molecular Properties

Compound Name3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-pyridin-4-ylpropan-2-yl)benzamide
PubChem CID58117866
Molecular FormulaC31H38N6O3S
Molecular Weight574.75 g/mol
Exact Mass574.27
IUPAC Name3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-pyridin-4-ylpropan-2-yl)benzamide
SMILESCC(C)(NC(=O)c1cccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)c1)c1ccncc1
InChIInChI=1S/C31H38N6O3S/c1-31(2,24-6-13-32-14-7-24)36-29(38)23-5-3-4-22(20-23)21-8-15-37(16-9-21)30-34-26-12-19-41(39)27(26)28(35-30)33-25-10-17-40-18-11-25/h3-7,13-14,20-21,25H,8-12,15-19H2,1-2H3,(H,36,38)(H,33,34,35)
InChIKeyADSLMNDJALJYLT-UHFFFAOYSA-N
XLogP4.18
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.75
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-pyridin-4-ylpropan-2-yl)benzamide?
The IUPAC name of 3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-pyridin-4-ylpropan-2-yl)benzamide (CID 58117866) is 3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-pyridin-4-ylpropan-2-yl)benzamide.
What is the SMILES notation for 3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-pyridin-4-ylpropan-2-yl)benzamide?
The canonical SMILES for 3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-pyridin-4-ylpropan-2-yl)benzamide is CC(C)(NC(=O)c1cccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)c1)c1ccncc1.
What is the InChIKey of 3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-pyridin-4-ylpropan-2-yl)benzamide?
The InChIKey is ADSLMNDJALJYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O3S/c1-31(2,24-6-13-32-14-7-24)36-29(38)23-5-3-4-22(20-23)21-8-15-37(16-9-21)30-34-26-12-19-41(39)27(26)28(35-30)33-25-10-17-40-18-11-25/h3-7,13-14,20-21,25H,8-12,15-19H2,1-2H3,(H,36,38)(H,33,34,35).
What are the key properties of 3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-pyridin-4-ylpropan-2-yl)benzamide?
3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-pyridin-4-ylpropan-2-yl)benzamide has a molecular weight of 574.75 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-pyridin-4-ylpropan-2-yl)benzamide is sourced from PubChem (CID 58117866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).