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

C31H38N6O2S — CID 90360864

IUPAC4-[1-[4-(oxan-4-ylamino)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-pyridin-4-ylpropan-2-yl)benzamide
SMILESCC(C)(NC(=O)c1ccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)SCC4)CC2)cc1)c1ccncc1
InChIInChI=1S/C31H38N6O2S/c1-31(2,24-7-14-32-15-8-24)36-29(38)23-5-3-21(4-6-23)22-9-16-37(17-10-22)30-34-26-13-20-40-27(26)28(35-30)33-25-11-18-39-19-12-25/h3-8,14-15,22,25H,9-13,16-20H2,1-2H3,(H,36,38)(H,33,34,35)
InChIKeyZGTAVSQGZMMSGS-UHFFFAOYSA-N
MW558.75 g/mol
LogP5.16
Rot. Bonds7

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

4-[1-[4-(oxan-4-ylamino)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-pyridin-4-ylpropan-2-yl)benzamide (PubChem CID 90360864) has the molecular formula C31H38N6O2S and a molecular weight of 558.75 g/mol. Its IUPAC name is 4-[1-[4-(oxan-4-ylamino)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-pyridin-4-ylpropan-2-yl)benzamide.

Molecular Properties

Compound Name4-[1-[4-(oxan-4-ylamino)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-pyridin-4-ylpropan-2-yl)benzamide
PubChem CID90360864
Molecular FormulaC31H38N6O2S
Molecular Weight558.75 g/mol
Exact Mass558.28
IUPAC Name4-[1-[4-(oxan-4-ylamino)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-pyridin-4-ylpropan-2-yl)benzamide
SMILESCC(C)(NC(=O)c1ccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)SCC4)CC2)cc1)c1ccncc1
InChIInChI=1S/C31H38N6O2S/c1-31(2,24-7-14-32-15-8-24)36-29(38)23-5-3-21(4-6-23)22-9-16-37(17-10-22)30-34-26-13-20-40-27(26)28(35-30)33-25-11-18-39-19-12-25/h3-8,14-15,22,25H,9-13,16-20H2,1-2H3,(H,36,38)(H,33,34,35)
InChIKeyZGTAVSQGZMMSGS-UHFFFAOYSA-N
XLogP5.16
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.75
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[1-[4-(oxan-4-ylamino)-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 4-[1-[4-(oxan-4-ylamino)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-pyridin-4-ylpropan-2-yl)benzamide?
The IUPAC name of 4-[1-[4-(oxan-4-ylamino)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-pyridin-4-ylpropan-2-yl)benzamide (CID 90360864) is 4-[1-[4-(oxan-4-ylamino)-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 4-[1-[4-(oxan-4-ylamino)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-pyridin-4-ylpropan-2-yl)benzamide?
The canonical SMILES for 4-[1-[4-(oxan-4-ylamino)-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)c1ccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)SCC4)CC2)cc1)c1ccncc1.
What is the InChIKey of 4-[1-[4-(oxan-4-ylamino)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-pyridin-4-ylpropan-2-yl)benzamide?
The InChIKey is ZGTAVSQGZMMSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O2S/c1-31(2,24-7-14-32-15-8-24)36-29(38)23-5-3-21(4-6-23)22-9-16-37(17-10-22)30-34-26-13-20-40-27(26)28(35-30)33-25-11-18-39-19-12-25/h3-8,14-15,22,25H,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)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-pyridin-4-ylpropan-2-yl)benzamide?
4-[1-[4-(oxan-4-ylamino)-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 558.75 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(oxan-4-ylamino)-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 90360864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).