N-[3-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]prop-2-enamide

C17H16N6O — CID 162668677

IUPACN-[3-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cc(Nc3cnn(C)c3)ncn2)c1
InChIInChI=1S/C17H16N6O/c1-3-17(24)22-13-6-4-5-12(7-13)15-8-16(19-11-18-15)21-14-9-20-23(2)10-14/h3-11H,1H2,2H3,(H,22,24)(H,18,19,21)
InChIKeyHUJUUZWPWFHSFM-UHFFFAOYSA-N
MW320.36 g/mol
LogP2.75
Rot. Bonds5

About N-[3-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]prop-2-enamide

N-[3-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]prop-2-enamide (PubChem CID 162668677) has the molecular formula C17H16N6O and a molecular weight of 320.36 g/mol. Its IUPAC name is N-[3-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]prop-2-enamide
PubChem CID162668677
Molecular FormulaC17H16N6O
Molecular Weight320.36 g/mol
Exact Mass320.14
IUPAC NameN-[3-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cc(Nc3cnn(C)c3)ncn2)c1
InChIInChI=1S/C17H16N6O/c1-3-17(24)22-13-6-4-5-12(7-13)15-8-16(19-11-18-15)21-14-9-20-23(2)10-14/h3-11H,1H2,2H3,(H,22,24)(H,18,19,21)
InChIKeyHUJUUZWPWFHSFM-UHFFFAOYSA-N
XLogP2.75
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-[3-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]prop-2-enamide (CID 162668677) is N-[3-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2cc(Nc3cnn(C)c3)ncn2)c1.
What is the InChIKey of N-[3-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]prop-2-enamide?
The InChIKey is HUJUUZWPWFHSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O/c1-3-17(24)22-13-6-4-5-12(7-13)15-8-16(19-11-18-15)21-14-9-20-23(2)10-14/h3-11H,1H2,2H3,(H,22,24)(H,18,19,21).
What are the key properties of N-[3-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]prop-2-enamide?
N-[3-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]prop-2-enamide has a molecular weight of 320.36 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 162668677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).