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

C19H20ClN7O2 — CID 118475644

IUPACN-[3-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CCO)c3)ncc2Cl)c1
InChIInChI=1S/C19H20ClN7O2/c1-2-17(29)24-14-5-3-4-13(8-14)9-21-18-16(20)11-22-19(26-18)25-15-10-23-27(12-15)6-7-28/h2-5,8,10-12,28H,1,6-7,9H2,(H,24,29)(H2,21,22,25,26)
InChIKeyALSJOMXUZWBKMB-UHFFFAOYSA-N
MW413.87 g/mol
LogP2.80
Rot. Bonds9

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

N-[3-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (PubChem CID 118475644) has the molecular formula C19H20ClN7O2 and a molecular weight of 413.87 g/mol. Its IUPAC name is N-[3-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
PubChem CID118475644
Molecular FormulaC19H20ClN7O2
Molecular Weight413.87 g/mol
Exact Mass413.14
IUPAC NameN-[3-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CCO)c3)ncc2Cl)c1
InChIInChI=1S/C19H20ClN7O2/c1-2-17(29)24-14-5-3-4-13(8-14)9-21-18-16(20)11-22-19(26-18)25-15-10-23-27(12-15)6-7-28/h2-5,8,10-12,28H,1,6-7,9H2,(H,24,29)(H2,21,22,25,26)
InChIKeyALSJOMXUZWBKMB-UHFFFAOYSA-N
XLogP2.80
TPSA116.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.87
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (CID 118475644) is N-[3-[[[5-chloro-2-[[1-(2-hydroxyethyl)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-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CCO)c3)ncc2Cl)c1.
What is the InChIKey of N-[3-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The InChIKey is ALSJOMXUZWBKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN7O2/c1-2-17(29)24-14-5-3-4-13(8-14)9-21-18-16(20)11-22-19(26-18)25-15-10-23-27(12-15)6-7-28/h2-5,8,10-12,28H,1,6-7,9H2,(H,24,29)(H2,21,22,25,26).
What are the key properties of N-[3-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
N-[3-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide has a molecular weight of 413.87 g/mol, XLogP of 2.80, 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-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 118475644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).