N-[3-[[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

C23H27N7O2 — CID 144952672

IUPACN-[3-[[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(C4CCOCC4)c3)ncc2C)c1
InChIInChI=1S/C23H27N7O2/c1-3-21(31)27-18-6-4-5-17(11-18)13-24-22-16(2)12-25-23(29-22)28-19-14-26-30(15-19)20-7-9-32-10-8-20/h3-6,11-12,14-15,20H,1,7-10,13H2,2H3,(H,27,31)(H2,24,25,28,29)
InChIKeyMTUKKHQEPIREDD-UHFFFAOYSA-N
MW433.52 g/mol
LogP3.81
Rot. Bonds8

About N-[3-[[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

N-[3-[[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (PubChem CID 144952672) has the molecular formula C23H27N7O2 and a molecular weight of 433.52 g/mol. Its IUPAC name is N-[3-[[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
PubChem CID144952672
Molecular FormulaC23H27N7O2
Molecular Weight433.52 g/mol
Exact Mass433.22
IUPAC NameN-[3-[[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(C4CCOCC4)c3)ncc2C)c1
InChIInChI=1S/C23H27N7O2/c1-3-21(31)27-18-6-4-5-17(11-18)13-24-22-16(2)12-25-23(29-22)28-19-14-26-30(15-19)20-7-9-32-10-8-20/h3-6,11-12,14-15,20H,1,7-10,13H2,2H3,(H,27,31)(H2,24,25,28,29)
InChIKeyMTUKKHQEPIREDD-UHFFFAOYSA-N
XLogP3.81
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[3-[[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[[6-cyano-7-oxo-2-[[1-(oxolan-3-yl)pyrazol-4-yl]amino]pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide
CID 151822131
N-[3-[[[5-chloro-2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 122184730
4-[(2,6-difluorophenyl)methylamino]-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
CID 154628210
N-[3-[[[2-[[1-(3-amino-2-oxopropyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 123483383
N-[3-[[[5-chloro-2-[[1-[2-[4-[2-(3-methyl-2-bicyclo[3.2.1]octanyl)acetyl]piperazin-1-yl]ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 123821150
N-[3-[[[5-chloro-2-[[1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide
CID 123545910
N-[3-[[5-methyl-2-[2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 129064188
N-[3-[[5-methylsulfanyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 73438269
1-benzyl-3-[1-(oxan-4-yl)pyrazol-4-yl]urea
CID 90597826
[2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-[3-(prop-2-enoylamino)phenyl]carbamic acid
CID 126483642
N-[3-[[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 170777290
ethane;N-[3-[[(2,5,6-trimethylpyrimidin-4-yl)amino]methyl]phenyl]prop-2-enamide
CID 144952657

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (CID 144952672) is N-[3-[[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(C4CCOCC4)c3)ncc2C)c1.
What is the InChIKey of N-[3-[[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The InChIKey is MTUKKHQEPIREDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O2/c1-3-21(31)27-18-6-4-5-17(11-18)13-24-22-16(2)12-25-23(29-22)28-19-14-26-30(15-19)20-7-9-32-10-8-20/h3-6,11-12,14-15,20H,1,7-10,13H2,2H3,(H,27,31)(H2,24,25,28,29).
What are the key properties of N-[3-[[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
N-[3-[[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide has a molecular weight of 433.52 g/mol, XLogP of 3.81, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 144952672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).