N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[(E)-1-(2-ethylphenyl)prop-1-enyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-4-methoxyphenyl]prop-2-enamide

C31H38N8O2 — CID 145393969

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[(E)-1-(2-ethylphenyl)prop-1-enyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[(E)-1-(2-ethylphenyl)prop-1-enyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 145393969) has the molecular formula C31H38N8O2 and a molecular weight of 554.70 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[(E)-1-(2-ethylphenyl)prop-1-enyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[(E)-1-(2-ethylphenyl)prop-1-enyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 145393969
• Molecular Formula: C31H38N8O2
• Molecular Weight: 554.70 g/mol
• Exact Mass: 554.31
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[(E)-1-(2-ethylphenyl)prop-1-enyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nc(/C(=C/C)c3ccccc3CC)c3cn[nH]c3n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C31H38N8O2/c1-8-20-13-11-12-14-22(20)21(9-2)29-23-19-32-37-30(23)36-31(35-29)34-25-17-24(33-28(40)10-3)26(18-27(25)41-7)39(6)16-15-38(4)5/h9-14,17-19H,3,8,15-16H2,1-2,4-7H3,(H,33,40)(H2,32,34,35,36,37)/b21-9+
• InChIKey: HATNIFBXYSOZSK-ZVBGSRNCSA-N
• XLogP: 5.24
• TPSA: 111.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.70
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[(E)-1-(2-ethylphenyl)prop-1-enyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[(E)-1-(2-ethylphenyl)prop-1-enyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 145393969) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[(E)-1-(2-ethylphenyl)prop-1-enyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[(E)-1-(2-ethylphenyl)prop-1-enyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[(E)-1-(2-ethylphenyl)prop-1-enyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nc(/C(=C/C)c3ccccc3CC)c3cn[nH]c3n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[(E)-1-(2-ethylphenyl)prop-1-enyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is HATNIFBXYSOZSK-ZVBGSRNCSA-N. The full InChI is InChI=1S/C31H38N8O2/c1-8-20-13-11-12-14-22(20)21(9-2)29-23-19-32-37-30(23)36-31(35-29)34-25-17-24(33-28(40)10-3)26(18-27(25)41-7)39(6)16-15-38(4)5/h9-14,17-19H,3,8,15-16H2,1-2,4-7H3,(H,33,40)(H2,32,34,35,36,37)/b21-9+.

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[(E)-1-(2-ethylphenyl)prop-1-enyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-4-methoxyphenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[(E)-1-(2-ethylphenyl)prop-1-enyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 554.70 g/mol, XLogP of 5.24, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[(E)-1-(2-ethylphenyl)prop-1-enyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 145393969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).