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

C30H39N7O2S — CID 90360901

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

3-[1-[4-(oxan-4-ylamino)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide (PubChem CID 90360901) has the molecular formula C30H39N7O2S and a molecular weight of 561.76 g/mol. Its IUPAC name is 3-[1-[4-(oxan-4-ylamino)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide.

Molecular Properties

• Compound Name: 3-[1-[4-(oxan-4-ylamino)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
• PubChem CID: 90360901
• Molecular Formula: C30H39N7O2S
• Molecular Weight: 561.76 g/mol
• Exact Mass: 561.29
• IUPAC Name: 3-[1-[4-(oxan-4-ylamino)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
• SMILES: Cc1nn(C)c(C)c1CNC(=O)c1cccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)SCC4)CC2)c1
• InChI: InChI=1S/C30H39N7O2S/c1-19-25(20(2)36(3)35-19)18-31-29(38)23-6-4-5-22(17-23)21-7-12-37(13-8-21)30-33-26-11-16-40-27(26)28(34-30)32-24-9-14-39-15-10-24/h4-6,17,21,24H,7-16,18H2,1-3H3,(H,31,38)(H,32,33,34)
• InChIKey: DJCAOKIWIQFITD-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 97.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.76
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(oxan-4-ylamino)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide?

The IUPAC name of 3-[1-[4-(oxan-4-ylamino)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide (CID 90360901) is 3-[1-[4-(oxan-4-ylamino)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide.

What is the SMILES notation for 3-[1-[4-(oxan-4-ylamino)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide?

The canonical SMILES for 3-[1-[4-(oxan-4-ylamino)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide is Cc1nn(C)c(C)c1CNC(=O)c1cccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)SCC4)CC2)c1.

What is the InChIKey of 3-[1-[4-(oxan-4-ylamino)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide?

The InChIKey is DJCAOKIWIQFITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O2S/c1-19-25(20(2)36(3)35-19)18-31-29(38)23-6-4-5-22(17-23)21-7-12-37(13-8-21)30-33-26-11-16-40-27(26)28(34-30)32-24-9-14-39-15-10-24/h4-6,17,21,24H,7-16,18H2,1-3H3,(H,31,38)(H,32,33,34).

What are the key properties of 3-[1-[4-(oxan-4-ylamino)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide?

3-[1-[4-(oxan-4-ylamino)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide has a molecular weight of 561.76 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[4-(oxan-4-ylamino)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide is sourced from PubChem (CID 90360901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).