N-[3-(4-methylpiperazin-1-yl)phenyl]-4-(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C25H29N7O2S2 — CID 25261701

About N-[3-(4-methylpiperazin-1-yl)phenyl]-4-(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine

N-[3-(4-methylpiperazin-1-yl)phenyl]-4-(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 25261701) has the molecular formula C25H29N7O2S2 and a molecular weight of 523.69 g/mol. Its IUPAC name is N-[3-(4-methylpiperazin-1-yl)phenyl]-4-(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[3-(4-methylpiperazin-1-yl)phenyl]-4-(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
• PubChem CID: 25261701
• Molecular Formula: C25H29N7O2S2
• Molecular Weight: 523.69 g/mol
• Exact Mass: 523.18
• IUPAC Name: N-[3-(4-methylpiperazin-1-yl)phenyl]-4-(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
• SMILES: CN1CCN(c2cccc(Nc3nc(-c4cc5c(s4)CCN(S(C)(=O)=O)C5)c4cc[nH]c4n3)c2)CC1
• InChI: InChI=1S/C25H29N7O2S2/c1-30-10-12-31(13-11-30)19-5-3-4-18(15-19)27-25-28-23(20-6-8-26-24(20)29-25)22-14-17-16-32(36(2,33)34)9-7-21(17)35-22/h3-6,8,14-15H,7,9-13,16H2,1-2H3,(H2,26,27,28,29)
• InChIKey: ZUEMYSMDUFGQAU-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 97.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.69
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylpiperazin-1-yl)phenyl]-4-(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

The IUPAC name of N-[3-(4-methylpiperazin-1-yl)phenyl]-4-(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 25261701) is N-[3-(4-methylpiperazin-1-yl)phenyl]-4-(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

What is the SMILES notation for N-[3-(4-methylpiperazin-1-yl)phenyl]-4-(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

The canonical SMILES for N-[3-(4-methylpiperazin-1-yl)phenyl]-4-(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine is CN1CCN(c2cccc(Nc3nc(-c4cc5c(s4)CCN(S(C)(=O)=O)C5)c4cc[nH]c4n3)c2)CC1.

What is the InChIKey of N-[3-(4-methylpiperazin-1-yl)phenyl]-4-(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

The InChIKey is ZUEMYSMDUFGQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2S2/c1-30-10-12-31(13-11-30)19-5-3-4-18(15-19)27-25-28-23(20-6-8-26-24(20)29-25)22-14-17-16-32(36(2,33)34)9-7-21(17)35-22/h3-6,8,14-15H,7,9-13,16H2,1-2H3,(H2,26,27,28,29).

What are the key properties of N-[3-(4-methylpiperazin-1-yl)phenyl]-4-(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

N-[3-(4-methylpiperazin-1-yl)phenyl]-4-(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 523.69 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-methylpiperazin-1-yl)phenyl]-4-(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 25261701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).