1-[1-[4-(methylamino)but-1-en-2-yl]piperidin-4-yl]-6-[(1-methylcyclopropyl)amino]sulfanyl-3-[(1-methylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione

C25H35N7O2S2 — CID 170347013

About 1-[1-[4-(methylamino)but-1-en-2-yl]piperidin-4-yl]-6-[(1-methylcyclopropyl)amino]sulfanyl-3-[(1-methylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione

1-[1-[4-(methylamino)but-1-en-2-yl]piperidin-4-yl]-6-[(1-methylcyclopropyl)amino]sulfanyl-3-[(1-methylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 170347013) has the molecular formula C25H35N7O2S2 and a molecular weight of 529.74 g/mol. Its IUPAC name is 1-[1-[4-(methylamino)but-1-en-2-yl]piperidin-4-yl]-6-[(1-methylcyclopropyl)amino]sulfanyl-3-[(1-methylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[1-[4-(methylamino)but-1-en-2-yl]piperidin-4-yl]-6-[(1-methylcyclopropyl)amino]sulfanyl-3-[(1-methylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 170347013
• Molecular Formula: C25H35N7O2S2
• Molecular Weight: 529.74 g/mol
• Exact Mass: 529.23
• IUPAC Name: 1-[1-[4-(methylamino)but-1-en-2-yl]piperidin-4-yl]-6-[(1-methylcyclopropyl)amino]sulfanyl-3-[(1-methylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: C=C(CCNC)N1CCC(n2c(=O)n(Cc3cnn(C)c3)c(=O)c3cc(SNC4(C)CC4)sc32)CC1
• InChI: InChI=1S/C25H35N7O2S2/c1-17(5-10-26-3)30-11-6-19(7-12-30)32-23-20(13-21(35-23)36-28-25(2)8-9-25)22(33)31(24(32)34)16-18-14-27-29(4)15-18/h13-15,19,26,28H,1,5-12,16H2,2-4H3
• InChIKey: OQHXSKPRUJBCTO-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 89.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.74
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(methylamino)but-1-en-2-yl]piperidin-4-yl]-6-[(1-methylcyclopropyl)amino]sulfanyl-3-[(1-methylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 1-[1-[4-(methylamino)but-1-en-2-yl]piperidin-4-yl]-6-[(1-methylcyclopropyl)amino]sulfanyl-3-[(1-methylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione (CID 170347013) is 1-[1-[4-(methylamino)but-1-en-2-yl]piperidin-4-yl]-6-[(1-methylcyclopropyl)amino]sulfanyl-3-[(1-methylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[1-[4-(methylamino)but-1-en-2-yl]piperidin-4-yl]-6-[(1-methylcyclopropyl)amino]sulfanyl-3-[(1-methylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 1-[1-[4-(methylamino)but-1-en-2-yl]piperidin-4-yl]-6-[(1-methylcyclopropyl)amino]sulfanyl-3-[(1-methylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione is C=C(CCNC)N1CCC(n2c(=O)n(Cc3cnn(C)c3)c(=O)c3cc(SNC4(C)CC4)sc32)CC1.

What is the InChIKey of 1-[1-[4-(methylamino)but-1-en-2-yl]piperidin-4-yl]-6-[(1-methylcyclopropyl)amino]sulfanyl-3-[(1-methylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is OQHXSKPRUJBCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O2S2/c1-17(5-10-26-3)30-11-6-19(7-12-30)32-23-20(13-21(35-23)36-28-25(2)8-9-25)22(33)31(24(32)34)16-18-14-27-29(4)15-18/h13-15,19,26,28H,1,5-12,16H2,2-4H3.

What are the key properties of 1-[1-[4-(methylamino)but-1-en-2-yl]piperidin-4-yl]-6-[(1-methylcyclopropyl)amino]sulfanyl-3-[(1-methylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione?

1-[1-[4-(methylamino)but-1-en-2-yl]piperidin-4-yl]-6-[(1-methylcyclopropyl)amino]sulfanyl-3-[(1-methylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 529.74 g/mol, XLogP of 2.92, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[4-(methylamino)but-1-en-2-yl]piperidin-4-yl]-6-[(1-methylcyclopropyl)amino]sulfanyl-3-[(1-methylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 170347013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).