2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonylindol-7-yl)-5-prop-1-ynylpyrimidine-2,4-diamine

C33H40N8O3S — CID 175424656

About 2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonylindol-7-yl)-5-prop-1-ynylpyrimidine-2,4-diamine

2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonylindol-7-yl)-5-prop-1-ynylpyrimidine-2,4-diamine (PubChem CID 175424656) has the molecular formula C33H40N8O3S and a molecular weight of 628.80 g/mol. Its IUPAC name is 2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonylindol-7-yl)-5-prop-1-ynylpyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonylindol-7-yl)-5-prop-1-ynylpyrimidine-2,4-diamine
• PubChem CID: 175424656
• Molecular Formula: C33H40N8O3S
• Molecular Weight: 628.80 g/mol
• Exact Mass: 628.29
• IUPAC Name: 2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonylindol-7-yl)-5-prop-1-ynylpyrimidine-2,4-diamine
• SMILES: CC#Cc1cnc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2OC)nc1Nc1cccc2ccn(S(C)(=O)=O)c12
• InChI: InChI=1S/C33H40N8O3S/c1-5-7-25-23-34-33(37-32(25)35-29-9-6-8-24-12-17-41(31(24)29)45(4,42)43)36-28-11-10-27(22-30(28)44-3)39-15-13-26(14-16-39)40-20-18-38(2)19-21-40/h6,8-12,17,22-23,26H,13-16,18-21H2,1-4H3,(H2,34,35,36,37)
• InChIKey: OVLWAWLPYNHUEP-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 107.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.80
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonylindol-7-yl)-5-prop-1-ynylpyrimidine-2,4-diamine?

The IUPAC name of 2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonylindol-7-yl)-5-prop-1-ynylpyrimidine-2,4-diamine (CID 175424656) is 2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonylindol-7-yl)-5-prop-1-ynylpyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonylindol-7-yl)-5-prop-1-ynylpyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonylindol-7-yl)-5-prop-1-ynylpyrimidine-2,4-diamine is CC#Cc1cnc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2OC)nc1Nc1cccc2ccn(S(C)(=O)=O)c12.

What is the InChIKey of 2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonylindol-7-yl)-5-prop-1-ynylpyrimidine-2,4-diamine?

The InChIKey is OVLWAWLPYNHUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N8O3S/c1-5-7-25-23-34-33(37-32(25)35-29-9-6-8-24-12-17-41(31(24)29)45(4,42)43)36-28-11-10-27(22-30(28)44-3)39-15-13-26(14-16-39)40-20-18-38(2)19-21-40/h6,8-12,17,22-23,26H,13-16,18-21H2,1-4H3,(H2,34,35,36,37).

What are the key properties of 2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonylindol-7-yl)-5-prop-1-ynylpyrimidine-2,4-diamine?

2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonylindol-7-yl)-5-prop-1-ynylpyrimidine-2,4-diamine has a molecular weight of 628.80 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonylindol-7-yl)-5-prop-1-ynylpyrimidine-2,4-diamine is sourced from PubChem (CID 175424656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).