N'-[2-(dimethylamino)-5-[[4-[4-[(dimethylamino)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enimidamide

C23H31N9O — CID 151863183

About N'-[2-(dimethylamino)-5-[[4-[4-[(dimethylamino)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enimidamide

N'-[2-(dimethylamino)-5-[[4-[4-[(dimethylamino)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enimidamide (PubChem CID 151863183) has the molecular formula C23H31N9O and a molecular weight of 449.56 g/mol. Its IUPAC name is N'-[2-(dimethylamino)-5-[[4-[4-[(dimethylamino)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enimidamide.

Molecular Properties

• Compound Name: N'-[2-(dimethylamino)-5-[[4-[4-[(dimethylamino)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enimidamide
• PubChem CID: 151863183
• Molecular Formula: C23H31N9O
• Molecular Weight: 449.56 g/mol
• Exact Mass: 449.27
• IUPAC Name: N'-[2-(dimethylamino)-5-[[4-[4-[(dimethylamino)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enimidamide
• SMILES: C=C/C(N)=N\c1cc(Nc2nccc(-n3cc(CN(C)C)c(C)n3)n2)c(OC)cc1N(C)C
• InChI: InChI=1S/C23H31N9O/c1-8-21(24)26-17-11-18(20(33-7)12-19(17)31(5)6)27-23-25-10-9-22(28-23)32-14-16(13-30(3)4)15(2)29-32/h8-12,14H,1,13H2,2-7H3,(H2,24,26)(H,25,27,28)
• InChIKey: SLDBYEBJRYWJEB-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 109.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.56
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[2-(dimethylamino)-5-[[4-[4-[(dimethylamino)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enimidamide?

The IUPAC name of N'-[2-(dimethylamino)-5-[[4-[4-[(dimethylamino)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enimidamide (CID 151863183) is N'-[2-(dimethylamino)-5-[[4-[4-[(dimethylamino)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enimidamide.

What is the SMILES notation for N'-[2-(dimethylamino)-5-[[4-[4-[(dimethylamino)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enimidamide?

The canonical SMILES for N'-[2-(dimethylamino)-5-[[4-[4-[(dimethylamino)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enimidamide is C=C/C(N)=N\c1cc(Nc2nccc(-n3cc(CN(C)C)c(C)n3)n2)c(OC)cc1N(C)C.

What is the InChIKey of N'-[2-(dimethylamino)-5-[[4-[4-[(dimethylamino)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enimidamide?

The InChIKey is SLDBYEBJRYWJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N9O/c1-8-21(24)26-17-11-18(20(33-7)12-19(17)31(5)6)27-23-25-10-9-22(28-23)32-14-16(13-30(3)4)15(2)29-32/h8-12,14H,1,13H2,2-7H3,(H2,24,26)(H,25,27,28).

What are the key properties of N'-[2-(dimethylamino)-5-[[4-[4-[(dimethylamino)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enimidamide?

N'-[2-(dimethylamino)-5-[[4-[4-[(dimethylamino)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enimidamide has a molecular weight of 449.56 g/mol, XLogP of 3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(dimethylamino)-5-[[4-[4-[(dimethylamino)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enimidamide is sourced from PubChem (CID 151863183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).