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

C20H22ClN7O2 — CID 118475652

IUPACN-[3-[[[5-chloro-2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CCOC)c3)ncc2Cl)c1
InChIInChI=1S/C20H22ClN7O2/c1-3-18(29)25-15-6-4-5-14(9-15)10-22-19-17(21)12-23-20(27-19)26-16-11-24-28(13-16)7-8-30-2/h3-6,9,11-13H,1,7-8,10H2,2H3,(H,25,29)(H2,22,23,26,27)
InChIKeyMTDJJMFQQXOEPJ-UHFFFAOYSA-N
MW427.90 g/mol
LogP3.45
Rot. Bonds10

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

N-[3-[[[5-chloro-2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (PubChem CID 118475652) has the molecular formula C20H22ClN7O2 and a molecular weight of 427.90 g/mol. Its IUPAC name is N-[3-[[[5-chloro-2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[[5-chloro-2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
PubChem CID118475652
Molecular FormulaC20H22ClN7O2
Molecular Weight427.90 g/mol
Exact Mass427.15
IUPAC NameN-[3-[[[5-chloro-2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CCOC)c3)ncc2Cl)c1
InChIInChI=1S/C20H22ClN7O2/c1-3-18(29)25-15-6-4-5-14(9-15)10-22-19-17(21)12-23-20(27-19)26-16-11-24-28(13-16)7-8-30-2/h3-6,9,11-13H,1,7-8,10H2,2H3,(H,25,29)(H2,22,23,26,27)
InChIKeyMTDJJMFQQXOEPJ-UHFFFAOYSA-N
XLogP3.45
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.90
LogP ≤ 53.45
H-Bond Donors ≤ 53
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-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[[5-chloro-2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (CID 118475652) is N-[3-[[[5-chloro-2-[[1-(2-methoxyethyl)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-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[[5-chloro-2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CCOC)c3)ncc2Cl)c1.
What is the InChIKey of N-[3-[[[5-chloro-2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The InChIKey is MTDJJMFQQXOEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN7O2/c1-3-18(29)25-15-6-4-5-14(9-15)10-22-19-17(21)12-23-20(27-19)26-16-11-24-28(13-16)7-8-30-2/h3-6,9,11-13H,1,7-8,10H2,2H3,(H,25,29)(H2,22,23,26,27).
What are the key properties of N-[3-[[[5-chloro-2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
N-[3-[[[5-chloro-2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide has a molecular weight of 427.90 g/mol, XLogP of 3.45, 10 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-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 118475652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).