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

C20H21ClN8O2 — CID 118475677

IUPACN-[3-[[[5-chloro-2-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CC(=O)NC)c3)ncc2Cl)c1
InChIInChI=1S/C20H21ClN8O2/c1-3-17(30)26-14-6-4-5-13(7-14)8-23-19-16(21)10-24-20(28-19)27-15-9-25-29(11-15)12-18(31)22-2/h3-7,9-11H,1,8,12H2,2H3,(H,22,31)(H,26,30)(H2,23,24,27,28)
InChIKeyLGZQGMCNBJXRSZ-UHFFFAOYSA-N
MW440.90 g/mol
LogP2.55
Rot. Bonds9

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

N-[3-[[[5-chloro-2-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (PubChem CID 118475677) has the molecular formula C20H21ClN8O2 and a molecular weight of 440.90 g/mol. Its IUPAC name is N-[3-[[[5-chloro-2-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[[5-chloro-2-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
PubChem CID118475677
Molecular FormulaC20H21ClN8O2
Molecular Weight440.90 g/mol
Exact Mass440.15
IUPAC NameN-[3-[[[5-chloro-2-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CC(=O)NC)c3)ncc2Cl)c1
InChIInChI=1S/C20H21ClN8O2/c1-3-17(30)26-14-6-4-5-13(7-14)8-23-19-16(21)10-24-20(28-19)27-15-9-25-29(11-15)12-18(31)22-2/h3-7,9-11H,1,8,12H2,2H3,(H,22,31)(H,26,30)(H2,23,24,27,28)
InChIKeyLGZQGMCNBJXRSZ-UHFFFAOYSA-N
XLogP2.55
TPSA125.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.90
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[3-[[[5-chloro-2-[[1-[2-(methylamino)-2-oxoethyl]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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[5-chloro-2-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[[5-chloro-2-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (CID 118475677) is N-[3-[[[5-chloro-2-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[[5-chloro-2-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[[5-chloro-2-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CC(=O)NC)c3)ncc2Cl)c1.
What is the InChIKey of N-[3-[[[5-chloro-2-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The InChIKey is LGZQGMCNBJXRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN8O2/c1-3-17(30)26-14-6-4-5-13(7-14)8-23-19-16(21)10-24-20(28-19)27-15-9-25-29(11-15)12-18(31)22-2/h3-7,9-11H,1,8,12H2,2H3,(H,22,31)(H,26,30)(H2,23,24,27,28).
What are the key properties of N-[3-[[[5-chloro-2-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
N-[3-[[[5-chloro-2-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide has a molecular weight of 440.90 g/mol, XLogP of 2.55, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[5-chloro-2-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 118475677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).