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

C19H19N7O2 — CID 162644025

IUPACN-[3-[6-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cc(Nc3cnn(CC(=O)NC)c3)ncn2)c1
InChIInChI=1S/C19H19N7O2/c1-3-18(27)25-14-6-4-5-13(7-14)16-8-17(22-12-21-16)24-15-9-23-26(10-15)11-19(28)20-2/h3-10,12H,1,11H2,2H3,(H,20,28)(H,25,27)(H,21,22,24)
InChIKeyHEWMSBRCTLVBIF-UHFFFAOYSA-N
MW377.41 g/mol
LogP1.95
Rot. Bonds7

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

N-[3-[6-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]prop-2-enamide (PubChem CID 162644025) has the molecular formula C19H19N7O2 and a molecular weight of 377.41 g/mol. Its IUPAC name is N-[3-[6-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[6-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]prop-2-enamide
PubChem CID162644025
Molecular FormulaC19H19N7O2
Molecular Weight377.41 g/mol
Exact Mass377.16
IUPAC NameN-[3-[6-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cc(Nc3cnn(CC(=O)NC)c3)ncn2)c1
InChIInChI=1S/C19H19N7O2/c1-3-18(27)25-14-6-4-5-13(7-14)16-8-17(22-12-21-16)24-15-9-23-26(10-15)11-19(28)20-2/h3-10,12H,1,11H2,2H3,(H,20,28)(H,25,27)(H,21,22,24)
InChIKeyHEWMSBRCTLVBIF-UHFFFAOYSA-N
XLogP1.95
TPSA113.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 51.95
H-Bond Donors ≤ 53
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 N-[3-[6-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[6-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]prop-2-enamide (CID 162644025) is N-[3-[6-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[6-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[6-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2cc(Nc3cnn(CC(=O)NC)c3)ncn2)c1.
What is the InChIKey of N-[3-[6-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]prop-2-enamide?
The InChIKey is HEWMSBRCTLVBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O2/c1-3-18(27)25-14-6-4-5-13(7-14)16-8-17(22-12-21-16)24-15-9-23-26(10-15)11-19(28)20-2/h3-10,12H,1,11H2,2H3,(H,20,28)(H,25,27)(H,21,22,24).
What are the key properties of N-[3-[6-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]prop-2-enamide?
N-[3-[6-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]prop-2-enamide has a molecular weight of 377.41 g/mol, XLogP of 1.95, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 162644025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).