1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-[3-[[4-(2-propan-2-ylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]propan-2-one

C35H45N7O3S — CID 158155042

About 1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-[3-[[4-(2-propan-2-ylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]propan-2-one

1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-[3-[[4-(2-propan-2-ylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]propan-2-one (PubChem CID 158155042) has the molecular formula C35H45N7O3S and a molecular weight of 643.86 g/mol. Its IUPAC name is 1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-[3-[[4-(2-propan-2-ylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]propan-2-one.

Molecular Properties

• Compound Name: 1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-[3-[[4-(2-propan-2-ylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]propan-2-one
• PubChem CID: 158155042
• Molecular Formula: C35H45N7O3S
• Molecular Weight: 643.86 g/mol
• Exact Mass: 643.33
• IUPAC Name: 1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-[3-[[4-(2-propan-2-ylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]propan-2-one
• SMILES: CC(C)S(=O)(=O)c1ccccc1Nc1nc(Cc2cccc(CC(=O)CN3CCC(N4CCN(C)CC4)CC3)c2)nc2cc[nH]c12
• InChI: InChI=1S/C35H45N7O3S/c1-25(2)46(44,45)32-10-5-4-9-30(32)38-35-34-31(11-14-36-34)37-33(39-35)23-27-8-6-7-26(21-27)22-29(43)24-41-15-12-28(13-16-41)42-19-17-40(3)18-20-42/h4-11,14,21,25,28,36H,12-13,15-20,22-24H2,1-3H3,(H,37,38,39)
• InChIKey: FVOOKABLMGUJHB-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 114.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.86
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-[3-[[4-(2-propan-2-ylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]propan-2-one?

The IUPAC name of 1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-[3-[[4-(2-propan-2-ylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]propan-2-one (CID 158155042) is 1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-[3-[[4-(2-propan-2-ylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]propan-2-one.

What is the SMILES notation for 1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-[3-[[4-(2-propan-2-ylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]propan-2-one?

The canonical SMILES for 1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-[3-[[4-(2-propan-2-ylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]propan-2-one is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Cc2cccc(CC(=O)CN3CCC(N4CCN(C)CC4)CC3)c2)nc2cc[nH]c12.

What is the InChIKey of 1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-[3-[[4-(2-propan-2-ylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]propan-2-one?

The InChIKey is FVOOKABLMGUJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N7O3S/c1-25(2)46(44,45)32-10-5-4-9-30(32)38-35-34-31(11-14-36-34)37-33(39-35)23-27-8-6-7-26(21-27)22-29(43)24-41-15-12-28(13-16-41)42-19-17-40(3)18-20-42/h4-11,14,21,25,28,36H,12-13,15-20,22-24H2,1-3H3,(H,37,38,39).

What are the key properties of 1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-[3-[[4-(2-propan-2-ylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]propan-2-one?

1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-[3-[[4-(2-propan-2-ylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]propan-2-one has a molecular weight of 643.86 g/mol, XLogP of 4.30, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-[3-[[4-(2-propan-2-ylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]propan-2-one is sourced from PubChem (CID 158155042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).