N-[[6-[6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methyl]propanamide

C29H35N9O2 — CID 90688051

About N-[[6-[6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methyl]propanamide

N-[[6-[6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methyl]propanamide (PubChem CID 90688051) has the molecular formula C29H35N9O2 and a molecular weight of 541.66 g/mol. Its IUPAC name is N-[[6-[6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methyl]propanamide.

Molecular Properties

• Compound Name: N-[[6-[6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methyl]propanamide
• PubChem CID: 90688051
• Molecular Formula: C29H35N9O2
• Molecular Weight: 541.66 g/mol
• Exact Mass: 541.29
• IUPAC Name: N-[[6-[6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methyl]propanamide
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)c(C)c3)nc2n1-c1cccc(CNC(=O)CC)n1
• InChI: InChI=1S/C29H35N9O2/c1-5-12-37-28(40)23-19-31-29(33-21-10-11-24(20(3)17-21)36-15-13-35(4)14-16-36)34-27(23)38(37)25-9-7-8-22(32-25)18-30-26(39)6-2/h5,7-11,17,19H,1,6,12-16,18H2,2-4H3,(H,30,39)(H,31,33,34)
• InChIKey: RPZLGCGOELFKDD-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 113.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.66
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[6-[6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methyl]propanamide?

The IUPAC name of N-[[6-[6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methyl]propanamide (CID 90688051) is N-[[6-[6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methyl]propanamide.

What is the SMILES notation for N-[[6-[6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methyl]propanamide?

The canonical SMILES for N-[[6-[6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methyl]propanamide is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)c(C)c3)nc2n1-c1cccc(CNC(=O)CC)n1.

What is the InChIKey of N-[[6-[6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methyl]propanamide?

The InChIKey is RPZLGCGOELFKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N9O2/c1-5-12-37-28(40)23-19-31-29(33-21-10-11-24(20(3)17-21)36-15-13-35(4)14-16-36)34-27(23)38(37)25-9-7-8-22(32-25)18-30-26(39)6-2/h5,7-11,17,19H,1,6,12-16,18H2,2-4H3,(H,30,39)(H,31,33,34).

What are the key properties of N-[[6-[6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methyl]propanamide?

N-[[6-[6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methyl]propanamide has a molecular weight of 541.66 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-[6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methyl]propanamide is sourced from PubChem (CID 90688051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).