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

C21H24ClN7O2 — CID 118475635

IUPACN-[3-[[[5-chloro-2-[[1-(2-ethoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CCOCC)c3)ncc2Cl)c1
InChIInChI=1S/C21H24ClN7O2/c1-3-19(30)26-16-7-5-6-15(10-16)11-23-20-18(22)13-24-21(28-20)27-17-12-25-29(14-17)8-9-31-4-2/h3,5-7,10,12-14H,1,4,8-9,11H2,2H3,(H,26,30)(H2,23,24,27,28)
InChIKeyKWKDNNIHHPRNPB-UHFFFAOYSA-N
MW441.92 g/mol
LogP3.84
Rot. Bonds11

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

N-[3-[[[5-chloro-2-[[1-(2-ethoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (PubChem CID 118475635) has the molecular formula C21H24ClN7O2 and a molecular weight of 441.92 g/mol. Its IUPAC name is N-[3-[[[5-chloro-2-[[1-(2-ethoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[[5-chloro-2-[[1-(2-ethoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
PubChem CID118475635
Molecular FormulaC21H24ClN7O2
Molecular Weight441.92 g/mol
Exact Mass441.17
IUPAC NameN-[3-[[[5-chloro-2-[[1-(2-ethoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CCOCC)c3)ncc2Cl)c1
InChIInChI=1S/C21H24ClN7O2/c1-3-19(30)26-16-7-5-6-15(10-16)11-23-20-18(22)13-24-21(28-20)27-17-12-25-29(14-17)8-9-31-4-2/h3,5-7,10,12-14H,1,4,8-9,11H2,2H3,(H,26,30)(H2,23,24,27,28)
InChIKeyKWKDNNIHHPRNPB-UHFFFAOYSA-N
XLogP3.84
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[[5-chloro-2-[[1-(2-ethoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[[5-chloro-2-[[1-(2-ethoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (CID 118475635) is N-[3-[[[5-chloro-2-[[1-(2-ethoxyethyl)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-ethoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[[5-chloro-2-[[1-(2-ethoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CCOCC)c3)ncc2Cl)c1.
What is the InChIKey of N-[3-[[[5-chloro-2-[[1-(2-ethoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The InChIKey is KWKDNNIHHPRNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN7O2/c1-3-19(30)26-16-7-5-6-15(10-16)11-23-20-18(22)13-24-21(28-20)27-17-12-25-29(14-17)8-9-31-4-2/h3,5-7,10,12-14H,1,4,8-9,11H2,2H3,(H,26,30)(H2,23,24,27,28).
What are the key properties of N-[3-[[[5-chloro-2-[[1-(2-ethoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
N-[3-[[[5-chloro-2-[[1-(2-ethoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide has a molecular weight of 441.92 g/mol, XLogP of 3.84, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[5-chloro-2-[[1-(2-ethoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 118475635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).