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

C26H28N8O2 — CID 73292362

IUPACN-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cnn4ccccc34)n2)c(OC)cc1N1CCN(C)CC1
InChIInChI=1S/C26H28N8O2/c1-4-25(35)29-20-15-21(24(36-3)16-23(20)33-13-11-32(2)12-14-33)31-26-27-9-8-19(30-26)18-17-28-34-10-6-5-7-22(18)34/h4-10,15-17H,1,11-14H2,2-3H3,(H,29,35)(H,27,30,31)
InChIKeyDHWXPNDSNSKKOJ-UHFFFAOYSA-N
MW484.56 g/mol
LogP3.42
Rot. Bonds7

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

N-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide (PubChem CID 73292362) has the molecular formula C26H28N8O2 and a molecular weight of 484.56 g/mol. Its IUPAC name is N-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide
PubChem CID73292362
Molecular FormulaC26H28N8O2
Molecular Weight484.56 g/mol
Exact Mass484.23
IUPAC NameN-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cnn4ccccc34)n2)c(OC)cc1N1CCN(C)CC1
InChIInChI=1S/C26H28N8O2/c1-4-25(35)29-20-15-21(24(36-3)16-23(20)33-13-11-32(2)12-14-33)31-26-27-9-8-19(30-26)18-17-28-34-10-6-5-7-22(18)34/h4-10,15-17H,1,11-14H2,2-3H3,(H,29,35)(H,27,30,31)
InChIKeyDHWXPNDSNSKKOJ-UHFFFAOYSA-N
XLogP3.42
TPSA99.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-methoxy-2-(4-methylpiperazin-1-yl)-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide?
The IUPAC name of N-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide (CID 73292362) is N-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cnn4ccccc34)n2)c(OC)cc1N1CCN(C)CC1.
What is the InChIKey of N-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide?
The InChIKey is DHWXPNDSNSKKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O2/c1-4-25(35)29-20-15-21(24(36-3)16-23(20)33-13-11-32(2)12-14-33)31-26-27-9-8-19(30-26)18-17-28-34-10-6-5-7-22(18)34/h4-10,15-17H,1,11-14H2,2-3H3,(H,29,35)(H,27,30,31).
What are the key properties of N-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide?
N-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide has a molecular weight of 484.56 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide is sourced from PubChem (CID 73292362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).