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

C30H39N7O3S — CID 58117723

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

N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide (PubChem CID 58117723) has the molecular formula C30H39N7O3S and a molecular weight of 577.76 g/mol. Its IUPAC name is N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide
• PubChem CID: 58117723
• Molecular Formula: C30H39N7O3S
• Molecular Weight: 577.76 g/mol
• Exact Mass: 577.28
• IUPAC Name: N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide
• SMILES: Cc1nn(C)cc1C(C)NC(=O)c1ccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1
• InChI: InChI=1S/C30H39N7O3S/c1-19(25-18-36(3)35-20(25)2)31-29(38)23-6-4-21(5-7-23)22-8-13-37(14-9-22)30-33-26-12-17-41(39)27(26)28(34-30)32-24-10-15-40-16-11-24/h4-7,18-19,22,24H,8-17H2,1-3H3,(H,31,38)(H,32,33,34)
• InChIKey: VUFUSLLPQKOUFA-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 114.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.76
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide (CID 58117723) is N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide.

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

The canonical SMILES for N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide is Cc1nn(C)cc1C(C)NC(=O)c1ccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1.

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

The InChIKey is VUFUSLLPQKOUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O3S/c1-19(25-18-36(3)35-20(25)2)31-29(38)23-6-4-21(5-7-23)22-8-13-37(14-9-22)30-33-26-12-17-41(39)27(26)28(34-30)32-24-10-15-40-16-11-24/h4-7,18-19,22,24H,8-17H2,1-3H3,(H,31,38)(H,32,33,34).

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

N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide has a molecular weight of 577.76 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide is sourced from PubChem (CID 58117723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).