N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-piperazin-1-ylphenyl]prop-2-enamide

C26H28N8O2 — CID 170120189

IUPACN-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-piperazin-1-ylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(OC)cc1N1CCNCC1
InChIInChI=1S/C26H28N8O2/c1-4-26(35)32-20-12-21(24(36-3)14-23(20)34-9-7-27-8-10-34)31-25-13-19(28-16-29-25)17-5-6-22-18(11-17)15-30-33(22)2/h4-6,11-16,27H,1,7-10H2,2-3H3,(H,32,35)(H,28,29,31)
InChIKeyCCBHUNJDVJQQOT-UHFFFAOYSA-N
MW484.56 g/mol
LogP3.32
Rot. Bonds7

About N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-piperazin-1-ylphenyl]prop-2-enamide

N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-piperazin-1-ylphenyl]prop-2-enamide (PubChem CID 170120189) has the molecular formula C26H28N8O2 and a molecular weight of 484.56 g/mol. Its IUPAC name is N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-piperazin-1-ylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-piperazin-1-ylphenyl]prop-2-enamide
PubChem CID170120189
Molecular FormulaC26H28N8O2
Molecular Weight484.56 g/mol
Exact Mass484.23
IUPAC NameN-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-piperazin-1-ylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(OC)cc1N1CCNCC1
InChIInChI=1S/C26H28N8O2/c1-4-26(35)32-20-12-21(24(36-3)14-23(20)34-9-7-27-8-10-34)31-25-13-19(28-16-29-25)17-5-6-22-18(11-17)15-30-33(22)2/h4-6,11-16,27H,1,7-10H2,2-3H3,(H,32,35)(H,28,29,31)
InChIKeyCCBHUNJDVJQQOT-UHFFFAOYSA-N
XLogP3.32
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-piperazin-1-ylphenyl]prop-2-enamide
CID 170120201
N-[2-[4-(azepan-1-yl)piperidin-1-yl]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 146561417
N-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-(4-ethylpiperazin-1-yl)-6-methoxy-1-N-[6-(1-methylindazol-5-yl)pyrimidin-4-yl]benzene-1,3-diamine
CID 161005798
N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
CID 146498465
N-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 146498298
N-[4-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 146498144
CID 174101565
CID 174101565
N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]prop-2-enamide
CID 146498519
N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
CID 146498464
N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[[6-(6-fluoro-1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 170120012
N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[methyl-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide
CID 146498413
N-[4-methoxy-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]-2-[4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]piperidin-1-yl]phenyl]prop-2-enamide
CID 146498470

Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-piperazin-1-ylphenyl]prop-2-enamide?
The IUPAC name of N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-piperazin-1-ylphenyl]prop-2-enamide (CID 170120189) is N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-piperazin-1-ylphenyl]prop-2-enamide.
What is the SMILES notation for N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-piperazin-1-ylphenyl]prop-2-enamide?
The canonical SMILES for N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-piperazin-1-ylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(OC)cc1N1CCNCC1.
What is the InChIKey of N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-piperazin-1-ylphenyl]prop-2-enamide?
The InChIKey is CCBHUNJDVJQQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O2/c1-4-26(35)32-20-12-21(24(36-3)14-23(20)34-9-7-27-8-10-34)31-25-13-19(28-16-29-25)17-5-6-22-18(11-17)15-30-33(22)2/h4-6,11-16,27H,1,7-10H2,2-3H3,(H,32,35)(H,28,29,31).
What are the key properties of N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-piperazin-1-ylphenyl]prop-2-enamide?
N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-piperazin-1-ylphenyl]prop-2-enamide has a molecular weight of 484.56 g/mol, XLogP of 3.32, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-piperazin-1-ylphenyl]prop-2-enamide is sourced from PubChem (CID 170120189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).