N-[4-[[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

C20H23N7O2 — CID 155568955

IUPACN-[4-[[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(CNc2cc(Nc3cnn(CCOC)c3)ncn2)cc1
InChIInChI=1S/C20H23N7O2/c1-3-20(28)26-16-6-4-15(5-7-16)11-21-18-10-19(23-14-22-18)25-17-12-24-27(13-17)8-9-29-2/h3-7,10,12-14H,1,8-9,11H2,2H3,(H,26,28)(H2,21,22,23,25)
InChIKeyUSASTERQYJIQNG-UHFFFAOYSA-N
MW393.45 g/mol
LogP2.80
Rot. Bonds10

About N-[4-[[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

N-[4-[[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (PubChem CID 155568955) has the molecular formula C20H23N7O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is N-[4-[[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
PubChem CID155568955
Molecular FormulaC20H23N7O2
Molecular Weight393.45 g/mol
Exact Mass393.19
IUPAC NameN-[4-[[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(CNc2cc(Nc3cnn(CCOC)c3)ncn2)cc1
InChIInChI=1S/C20H23N7O2/c1-3-20(28)26-16-6-4-15(5-7-16)11-21-18-10-19(23-14-22-18)25-17-12-24-27(13-17)8-9-29-2/h3-7,10,12-14H,1,8-9,11H2,2H3,(H,26,28)(H2,21,22,23,25)
InChIKeyUSASTERQYJIQNG-UHFFFAOYSA-N
XLogP2.80
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.80
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-[4-[[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (CID 155568955) is N-[4-[[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(CNc2cc(Nc3cnn(CCOC)c3)ncn2)cc1.
What is the InChIKey of N-[4-[[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The InChIKey is USASTERQYJIQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O2/c1-3-20(28)26-16-6-4-15(5-7-16)11-21-18-10-19(23-14-22-18)25-17-12-24-27(13-17)8-9-29-2/h3-7,10,12-14H,1,8-9,11H2,2H3,(H,26,28)(H2,21,22,23,25).
What are the key properties of N-[4-[[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
N-[4-[[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide has a molecular weight of 393.45 g/mol, XLogP of 2.80, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 155568955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).