1-[[4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-phosphanylphenoxy]methyl]cyclopropane-1-carbonitrile

C25H30N7OP — CID 174258728

IUPAC1-[[4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-phosphanylphenoxy]methyl]cyclopropane-1-carbonitrile
SMILESCc1cnc(Nc2cnn(C3CCN(C)CC3)c2)nc1-c1ccc(OCC2(C#N)CC2)c(P)c1
InChIInChI=1S/C25H30N7OP/c1-17-12-27-24(29-19-13-28-32(14-19)20-5-9-31(2)10-6-20)30-23(17)18-3-4-21(22(34)11-18)33-16-25(15-26)7-8-25/h3-4,11-14,20H,5-10,16,34H2,1-2H3,(H,27,29,30)
InChIKeyBSOYSQFXVNTLMD-UHFFFAOYSA-N
MW475.54 g/mol
LogP3.84
Rot. Bonds7

About 1-[[4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-phosphanylphenoxy]methyl]cyclopropane-1-carbonitrile

1-[[4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-phosphanylphenoxy]methyl]cyclopropane-1-carbonitrile (PubChem CID 174258728) has the molecular formula C25H30N7OP and a molecular weight of 475.54 g/mol. Its IUPAC name is 1-[[4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-phosphanylphenoxy]methyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[[4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-phosphanylphenoxy]methyl]cyclopropane-1-carbonitrile
PubChem CID174258728
Molecular FormulaC25H30N7OP
Molecular Weight475.54 g/mol
Exact Mass475.22
IUPAC Name1-[[4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-phosphanylphenoxy]methyl]cyclopropane-1-carbonitrile
SMILESCc1cnc(Nc2cnn(C3CCN(C)CC3)c2)nc1-c1ccc(OCC2(C#N)CC2)c(P)c1
InChIInChI=1S/C25H30N7OP/c1-17-12-27-24(29-19-13-28-32(14-19)20-5-9-31(2)10-6-20)30-23(17)18-3-4-21(22(34)11-18)33-16-25(15-26)7-8-25/h3-4,11-14,20H,5-10,16,34H2,1-2H3,(H,27,29,30)
InChIKeyBSOYSQFXVNTLMD-UHFFFAOYSA-N
XLogP3.84
TPSA91.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol
CID 155204644
N-[(1-cyanocyclopropyl)methyl]-4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzamide
CID 154930907
N-(1-cyanopropyl)-2-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide
CID 175144357
N-(1-cyanocyclopropyl)-4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzamide
CID 154928146
4-[4-[2-[[1-[1-(1-hydroxycyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile
CID 167618071
N-[(1S)-1-cyanoethyl]-4-[2-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide
CID 154930840
tert-butyl 4-[4-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 156781748
1-[4-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone
CID 155203801
3-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-N,2-dimethylanilino]-2,2-dimethylpropanenitrile
CID 164844598
N-(1-cyanopropyl)-4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide
CID 165161622
4-(4-ethoxy-3-methylphenyl)-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 164844612
N-[(1S)-1-cyanoethyl]-4-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide
CID 154928116

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-phosphanylphenoxy]methyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[[4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-phosphanylphenoxy]methyl]cyclopropane-1-carbonitrile (CID 174258728) is 1-[[4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-phosphanylphenoxy]methyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[[4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-phosphanylphenoxy]methyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[[4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-phosphanylphenoxy]methyl]cyclopropane-1-carbonitrile is Cc1cnc(Nc2cnn(C3CCN(C)CC3)c2)nc1-c1ccc(OCC2(C#N)CC2)c(P)c1.
What is the InChIKey of 1-[[4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-phosphanylphenoxy]methyl]cyclopropane-1-carbonitrile?
The InChIKey is BSOYSQFXVNTLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N7OP/c1-17-12-27-24(29-19-13-28-32(14-19)20-5-9-31(2)10-6-20)30-23(17)18-3-4-21(22(34)11-18)33-16-25(15-26)7-8-25/h3-4,11-14,20H,5-10,16,34H2,1-2H3,(H,27,29,30).
What are the key properties of 1-[[4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-phosphanylphenoxy]methyl]cyclopropane-1-carbonitrile?
1-[[4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-phosphanylphenoxy]methyl]cyclopropane-1-carbonitrile has a molecular weight of 475.54 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-phosphanylphenoxy]methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 174258728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).