N-[3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide

C21H17ClN6O2 — CID 73294505

IUPACN-[3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(OC)c(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c1
InChIInChI=1S/C21H17ClN6O2/c1-3-19(29)25-13-7-8-18(30-2)16(10-13)26-21-23-12-15(22)20(27-21)14-11-24-28-9-5-4-6-17(14)28/h3-12H,1H2,2H3,(H,25,29)(H,23,26,27)
InChIKeyZHNZZAFDNOFVRY-UHFFFAOYSA-N
MW420.86 g/mol
LogP4.32
Rot. Bonds6

About N-[3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide

N-[3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 73294505) has the molecular formula C21H17ClN6O2 and a molecular weight of 420.86 g/mol. Its IUPAC name is N-[3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide
PubChem CID73294505
Molecular FormulaC21H17ClN6O2
Molecular Weight420.86 g/mol
Exact Mass420.11
IUPAC NameN-[3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(OC)c(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c1
InChIInChI=1S/C21H17ClN6O2/c1-3-19(29)25-13-7-8-18(30-2)16(10-13)26-21-23-12-15(22)20(27-21)14-11-24-28-9-5-4-6-17(14)28/h3-12H,1H2,2H3,(H,25,29)(H,23,26,27)
InChIKeyZHNZZAFDNOFVRY-UHFFFAOYSA-N
XLogP4.32
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.86
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide (CID 73294505) is N-[3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(OC)c(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c1.
What is the InChIKey of N-[3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is ZHNZZAFDNOFVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN6O2/c1-3-19(29)25-13-7-8-18(30-2)16(10-13)26-21-23-12-15(22)20(27-21)14-11-24-28-9-5-4-6-17(14)28/h3-12H,1H2,2H3,(H,25,29)(H,23,26,27).
What are the key properties of N-[3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide?
N-[3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 420.86 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 73294505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).