(E)-N-[3-[6-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]but-2-enamide

C21H25N7O — CID 162652291

IUPAC(E)-N-[3-[6-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]but-2-enamide
SMILESC/C=C/C(=O)Nc1cccc(-c2cc(Nc3cnn(CCN(C)C)c3)ncn2)c1
InChIInChI=1S/C21H25N7O/c1-4-6-21(29)26-17-8-5-7-16(11-17)19-12-20(23-15-22-19)25-18-13-24-28(14-18)10-9-27(2)3/h4-8,11-15H,9-10H2,1-3H3,(H,26,29)(H,22,23,25)/b6-4+
InChIKeyJVYKWDYSMIWDLT-GQCTYLIASA-N
MW391.48 g/mol
LogP3.16
Rot. Bonds8

About (E)-N-[3-[6-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]but-2-enamide

(E)-N-[3-[6-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]but-2-enamide (PubChem CID 162652291) has the molecular formula C21H25N7O and a molecular weight of 391.48 g/mol. Its IUPAC name is (E)-N-[3-[6-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[6-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]but-2-enamide
PubChem CID162652291
Molecular FormulaC21H25N7O
Molecular Weight391.48 g/mol
Exact Mass391.21
IUPAC Name(E)-N-[3-[6-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]but-2-enamide
SMILESC/C=C/C(=O)Nc1cccc(-c2cc(Nc3cnn(CCN(C)C)c3)ncn2)c1
InChIInChI=1S/C21H25N7O/c1-4-6-21(29)26-17-8-5-7-16(11-17)19-12-20(23-15-22-19)25-18-13-24-28(14-18)10-9-27(2)3/h4-8,11-15H,9-10H2,1-3H3,(H,26,29)(H,22,23,25)/b6-4+
InChIKeyJVYKWDYSMIWDLT-GQCTYLIASA-N
XLogP3.16
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[6-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]but-2-enamide?
The IUPAC name of (E)-N-[3-[6-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]but-2-enamide (CID 162652291) is (E)-N-[3-[6-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]but-2-enamide.
What is the SMILES notation for (E)-N-[3-[6-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]but-2-enamide?
The canonical SMILES for (E)-N-[3-[6-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]but-2-enamide is C/C=C/C(=O)Nc1cccc(-c2cc(Nc3cnn(CCN(C)C)c3)ncn2)c1.
What is the InChIKey of (E)-N-[3-[6-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]but-2-enamide?
The InChIKey is JVYKWDYSMIWDLT-GQCTYLIASA-N. The full InChI is InChI=1S/C21H25N7O/c1-4-6-21(29)26-17-8-5-7-16(11-17)19-12-20(23-15-22-19)25-18-13-24-28(14-18)10-9-27(2)3/h4-8,11-15H,9-10H2,1-3H3,(H,26,29)(H,22,23,25)/b6-4+.
What are the key properties of (E)-N-[3-[6-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]but-2-enamide?
(E)-N-[3-[6-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]but-2-enamide has a molecular weight of 391.48 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[6-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]but-2-enamide is sourced from PubChem (CID 162652291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).