N-[3-cyano-5-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide

C26H25N9O — CID 123487357

IUPACN-[3-cyano-5-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(C#N)cc(-c2nc(Nc3cccc(N4CCN(C)CC4)c3)nc3[nH]ncc23)c1
InChIInChI=1S/C26H25N9O/c1-3-23(36)29-20-12-17(15-27)11-18(13-20)24-22-16-28-33-25(22)32-26(31-24)30-19-5-4-6-21(14-19)35-9-7-34(2)8-10-35/h3-6,11-14,16H,1,7-10H2,2H3,(H,29,36)(H2,28,30,31,32,33)
InChIKeyFWIMWOZWNZNLOO-UHFFFAOYSA-N
MW479.55 g/mol
LogP3.51
Rot. Bonds6

About N-[3-cyano-5-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide

N-[3-cyano-5-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide (PubChem CID 123487357) has the molecular formula C26H25N9O and a molecular weight of 479.55 g/mol. Its IUPAC name is N-[3-cyano-5-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-cyano-5-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide
PubChem CID123487357
Molecular FormulaC26H25N9O
Molecular Weight479.55 g/mol
Exact Mass479.22
IUPAC NameN-[3-cyano-5-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(C#N)cc(-c2nc(Nc3cccc(N4CCN(C)CC4)c3)nc3[nH]ncc23)c1
InChIInChI=1S/C26H25N9O/c1-3-23(36)29-20-12-17(15-27)11-18(13-20)24-22-16-28-33-25(22)32-26(31-24)30-19-5-4-6-21(14-19)35-9-7-34(2)8-10-35/h3-6,11-14,16H,1,7-10H2,2H3,(H,29,36)(H2,28,30,31,32,33)
InChIKeyFWIMWOZWNZNLOO-UHFFFAOYSA-N
XLogP3.51
TPSA125.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-cyano-5-[5-fluoro-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361728
N-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118354491
N-[3-[6-[4-hydroxy-3-(4-iodopiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 154987232
(E)-N-[3-chloro-5-[6-[3-(4-iodopiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide
CID 149366686
1-[4-methoxy-3-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 159875120
N-[4-[[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;molecular hydrogen
CID 145138813
N-[3-[2-[3-(4-iodopiperazin-1-yl)anilino]-5-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 154987292
N-[3-[5-cyano-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]prop-2-enamide
CID 123407762
N-[3-[2-[3-(4-methylpiperazin-1-yl)anilino]-6-(trifluoromethoxy)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361564
N-[3-[6-cyano-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361399
1-[3-[3-fluoro-6-[3-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 158068202
1-[3-[3-isocyano-6-[3-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 158068205

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-5-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-cyano-5-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide (CID 123487357) is N-[3-cyano-5-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-cyano-5-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-cyano-5-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(C#N)cc(-c2nc(Nc3cccc(N4CCN(C)CC4)c3)nc3[nH]ncc23)c1.
What is the InChIKey of N-[3-cyano-5-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide?
The InChIKey is FWIMWOZWNZNLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N9O/c1-3-23(36)29-20-12-17(15-27)11-18(13-20)24-22-16-28-33-25(22)32-26(31-24)30-19-5-4-6-21(14-19)35-9-7-34(2)8-10-35/h3-6,11-14,16H,1,7-10H2,2H3,(H,29,36)(H2,28,30,31,32,33).
What are the key properties of N-[3-cyano-5-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide?
N-[3-cyano-5-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide has a molecular weight of 479.55 g/mol, XLogP of 3.51, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-5-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 123487357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).