[2-chloro-4-[[4-[[6-[1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methyl-ethoxy-oxophosphanium

C30H32ClF3N8O6P+ — CID 163523922

IUPAC[2-chloro-4-[[4-[[6-[1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methyl-ethoxy-oxophosphanium
SMILESCCO[P+](=O)Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(-c4cnn(CC5(CO)COC5)c4)nc3C(=O)NC)n2)c(OC)c1Cl
InChIInChI=1S/C30H31ClF3N8O6P/c1-4-48-49(45)12-17-5-6-22(25(46-3)23(17)31)40-28-36-10-19(30(32,33)34)26(41-28)39-21-8-7-20(38-24(21)27(44)35-2)18-9-37-42(11-18)13-29(14-43)15-47-16-29/h5-11,43H,4,12-16H2,1-3H3,(H2-,35,36,39,40,41,44)/p+1
InChIKeyUFVOUCCPGHEFRY-UHFFFAOYSA-O
MW724.06 g/mol
LogP5.55
Rot. Bonds14

About [2-chloro-4-[[4-[[6-[1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methyl-ethoxy-oxophosphanium

[2-chloro-4-[[4-[[6-[1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methyl-ethoxy-oxophosphanium (PubChem CID 163523922) has the molecular formula C30H32ClF3N8O6P+ and a molecular weight of 724.06 g/mol. Its IUPAC name is [2-chloro-4-[[4-[[6-[1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methyl-ethoxy-oxophosphanium.

Molecular Properties

Compound Name[2-chloro-4-[[4-[[6-[1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methyl-ethoxy-oxophosphanium
PubChem CID163523922
Molecular FormulaC30H32ClF3N8O6P+
Molecular Weight724.06 g/mol
Exact Mass723.18
IUPAC Name[2-chloro-4-[[4-[[6-[1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methyl-ethoxy-oxophosphanium
SMILESCCO[P+](=O)Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(-c4cnn(CC5(CO)COC5)c4)nc3C(=O)NC)n2)c(OC)c1Cl
InChIInChI=1S/C30H31ClF3N8O6P/c1-4-48-49(45)12-17-5-6-22(25(46-3)23(17)31)40-28-36-10-19(30(32,33)34)26(41-28)39-21-8-7-20(38-24(21)27(44)35-2)18-9-37-42(11-18)13-29(14-43)15-47-16-29/h5-11,43H,4,12-16H2,1-3H3,(H2-,35,36,39,40,41,44)/p+1
InChIKeyUFVOUCCPGHEFRY-UHFFFAOYSA-O
XLogP5.55
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.06
LogP ≤ 55.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [2-chloro-4-[[4-[[6-[1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methyl-ethoxy-oxophosphanium with MolForge

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Related Compounds

ethoxy-[[4-[[4-[[6-[1-(3-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methoxy]-oxophosphanium
CID 154037075
3-[[2-(2-fluoro-4-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-6-[1-(4-hydroxybutyl)pyrazol-4-yl]-N-methylpyridine-2-carboxamide
CID 173349079
ethoxy-[[3-fluoro-4-[[4-[[6-[1-(4-hydroxybutyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid
CID 86697721
6-[1-(4-hydroxybutyl)pyrazol-4-yl]-N-methyl-3-[[2-[4-(phosphonatomethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyridine-2-carboxamide
CID 86697706
[4-[[4-[[6-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]methylphosphonic acid
CID 67811886
[3-fluoro-4-[[4-[2-[[6-[1-(4-hydroxybutyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methoxy-hydroxy-oxophosphanium
CID 154037078
6-[5-chloro-1-(3-hydroxypropyl)pyrazol-4-yl]-3-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylpyridine-2-carboxamide
CID 86697789
[4-[[4-[[6-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methoxyphenyl]methylphosphonic acid
CID 67812669
bis[[4-[[4-[4-[1-(2-methoxyethyl)pyrazol-4-yl]-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methoxy]-oxophosphanium
CID 87415886
3-[[2-[4-[[ethoxy(ethyl)phosphoryl]oxymethyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-6-[1-(3-hydroxypropyl)-3-methylpyrazol-4-yl]-N-methylpyridine-2-carboxamide
CID 123152944
ethoxy-[[4-[[4-[4-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid
CID 140618247
[4-[[4-[[6-bromo-2-(methoxycarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methoxy-ethoxy-oxophosphanium
CID 154037095

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[[4-[[6-[1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methyl-ethoxy-oxophosphanium?
The IUPAC name of [2-chloro-4-[[4-[[6-[1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methyl-ethoxy-oxophosphanium (CID 163523922) is [2-chloro-4-[[4-[[6-[1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methyl-ethoxy-oxophosphanium.
What is the SMILES notation for [2-chloro-4-[[4-[[6-[1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methyl-ethoxy-oxophosphanium?
The canonical SMILES for [2-chloro-4-[[4-[[6-[1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methyl-ethoxy-oxophosphanium is CCO[P+](=O)Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(-c4cnn(CC5(CO)COC5)c4)nc3C(=O)NC)n2)c(OC)c1Cl.
What is the InChIKey of [2-chloro-4-[[4-[[6-[1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methyl-ethoxy-oxophosphanium?
The InChIKey is UFVOUCCPGHEFRY-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H31ClF3N8O6P/c1-4-48-49(45)12-17-5-6-22(25(46-3)23(17)31)40-28-36-10-19(30(32,33)34)26(41-28)39-21-8-7-20(38-24(21)27(44)35-2)18-9-37-42(11-18)13-29(14-43)15-47-16-29/h5-11,43H,4,12-16H2,1-3H3,(H2-,35,36,39,40,41,44)/p+1.
What are the key properties of [2-chloro-4-[[4-[[6-[1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methyl-ethoxy-oxophosphanium?
[2-chloro-4-[[4-[[6-[1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methyl-ethoxy-oxophosphanium has a molecular weight of 724.06 g/mol, XLogP of 5.55, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[[4-[[6-[1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methyl-ethoxy-oxophosphanium is sourced from PubChem (CID 163523922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).