3-[[2-[2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide

C28H35N9O4S2 — CID 57398439

About 3-[[2-[2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide

3-[[2-[2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide (PubChem CID 57398439) has the molecular formula C28H35N9O4S2 and a molecular weight of 625.78 g/mol. Its IUPAC name is 3-[[2-[2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[2-[2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide
• PubChem CID: 57398439
• Molecular Formula: C28H35N9O4S2
• Molecular Weight: 625.78 g/mol
• Exact Mass: 625.23
• IUPAC Name: 3-[[2-[2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide
• SMILES: COc1cc(N2CCC(N3CCN(S(C)(=O)=O)CC3)CC2)ccc1Nc1nc(Nc2ccsc2C(N)=O)c2cc[nH]c2n1
• InChI: InChI=1S/C28H35N9O4S2/c1-41-23-17-19(35-10-6-18(7-11-35)36-12-14-37(15-13-36)43(2,39)40)3-4-21(23)32-28-33-26-20(5-9-30-26)27(34-28)31-22-8-16-42-24(22)25(29)38/h3-5,8-9,16-18H,6-7,10-15H2,1-2H3,(H2,29,38)(H3,30,31,32,33,34)
• InChIKey: BDOARDSSTXIEQY-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 161.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.78
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide?

The IUPAC name of 3-[[2-[2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide (CID 57398439) is 3-[[2-[2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide.

What is the SMILES notation for 3-[[2-[2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide?

The canonical SMILES for 3-[[2-[2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide is COc1cc(N2CCC(N3CCN(S(C)(=O)=O)CC3)CC2)ccc1Nc1nc(Nc2ccsc2C(N)=O)c2cc[nH]c2n1.

What is the InChIKey of 3-[[2-[2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide?

The InChIKey is BDOARDSSTXIEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N9O4S2/c1-41-23-17-19(35-10-6-18(7-11-35)36-12-14-37(15-13-36)43(2,39)40)3-4-21(23)32-28-33-26-20(5-9-30-26)27(34-28)31-22-8-16-42-24(22)25(29)38/h3-5,8-9,16-18H,6-7,10-15H2,1-2H3,(H2,29,38)(H3,30,31,32,33,34).

What are the key properties of 3-[[2-[2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide?

3-[[2-[2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide has a molecular weight of 625.78 g/mol, XLogP of 3.16, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide is sourced from PubChem (CID 57398439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).