[2-[[5-chloro-2-[2-methoxy-4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]amino]phenyl]-methyl-oxophosphanium;[2-[[5-chloro-2-[2-methoxy-4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]phenyl]-methyl-oxophosphanium;[2-[[5-chloro-2-[2-methoxy-4-(2-piperidin-1-ylethyl)anilino]pyrimidin-4-yl]amino]phenyl]-methyl-oxophosphanium;methane

C77H101Cl3N16O7P3+3 — CID 163468068

IUPAC[2-[[5-chloro-2-[2-methoxy-4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]amino]phenyl]-methyl-oxophosphanium;[2-[[5-chloro-2-[2-methoxy-4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]phenyl]-methyl-oxophosphanium;[2-[[5-chloro-2-[2-methoxy-4-(2-piperidin-1-ylethyl)anilino]pyrimidin-4-yl]amino]phenyl]-methyl-oxophosphanium;methane
SMILESC.C.C.COc1cc(CCN2CCCCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2[P+](C)=O)n1.COc1cc(CCN2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2[P+](C)=O)n1.COc1cc(CCN2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2[P+](C)=O)n1
InChIInChI=1S/C25H31ClN6O2P.C25H30ClN5O2P.C24H28ClN5O3P.3CH4/c1-31-12-14-32(15-13-31)11-10-18-8-9-20(22(16-18)34-2)29-25-27-17-19(26)24(30-25)28-21-6-4-5-7-23(21)35(3)33;1-33-22-16-18(12-15-31-13-6-3-7-14-31)10-11-20(22)29-25-27-17-19(26)24(30-25)28-21-8-4-5-9-23(21)34(2)32;1-32-21-15-17(9-10-30-11-13-33-14-12-30)7-8-19(21)28-24-26-16-18(25)23(29-24)27-20-5-3-4-6-22(20)34(2)31;;;/h4-9,16-17H,10-15H2,1-3H3,(H2,27,28,29,30);4-5,8-11,16-17H,3,6-7,12-15H2,1-2H3,(H2,27,28,29,30);3-8,15-16H,9-14H2,1-2H3,(H2,26,27,28,29);3*1H4/q3*+1;;;
InChIKeyNENBUCOHAKUGPX-UHFFFAOYSA-N
MW1562.04 g/mol
LogP16.73
Rot. Bonds27

About [2-[[5-chloro-2-[2-methoxy-4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]amino]phenyl]-methyl-oxophosphanium;[2-[[5-chloro-2-[2-methoxy-4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]phenyl]-methyl-oxophosphanium;[2-[[5-chloro-2-[2-methoxy-4-(2-piperidin-1-ylethyl)anilino]pyrimidin-4-yl]amino]phenyl]-methyl-oxophosphanium;methane

[2-[[5-chloro-2-[2-methoxy-4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]amino]phenyl]-methyl-oxophosphanium;[2-[[5-chloro-2-[2-methoxy-4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]phenyl]-methyl-oxophosphanium;[2-[[5-chloro-2-[2-methoxy-4-(2-piperidin-1-ylethyl)anilino]pyrimidin-4-yl]amino]phenyl]-methyl-oxophosphanium;methane (PubChem CID 163468068) has the molecular formula C77H101Cl3N16O7P3+3 and a molecular weight of 1562.04 g/mol. Its IUPAC name is [2-[[5-chloro-2-[2-methoxy-4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]amino]phenyl]-methyl-oxophosphanium;[2-[[5-chloro-2-[2-methoxy-4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]phenyl]-methyl-oxophosphanium;[2-[[5-chloro-2-[2-methoxy-4-(2-piperidin-1-ylethyl)anilino]pyrimidin-4-yl]amino]phenyl]-methyl-oxophosphanium;methane.

Molecular Properties

Compound Name[2-[[5-chloro-2-[2-methoxy-4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]amino]phenyl]-methyl-oxophosphanium;[2-[[5-chloro-2-[2-methoxy-4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]phenyl]-methyl-oxophosphanium;[2-[[5-chloro-2-[2-methoxy-4-(2-piperidin-1-ylethyl)anilino]pyrimidin-4-yl]amino]phenyl]-methyl-oxophosphanium;methane
PubChem CID163468068
Molecular FormulaC77H101Cl3N16O7P3+3
Molecular Weight1562.04 g/mol
Exact Mass1559.63
IUPAC Name[2-[[5-chloro-2-[2-methoxy-4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]amino]phenyl]-methyl-oxophosphanium;[2-[[5-chloro-2-[2-methoxy-4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]phenyl]-methyl-oxophosphanium;[2-[[5-chloro-2-[2-methoxy-4-(2-piperidin-1-ylethyl)anilino]pyrimidin-4-yl]amino]phenyl]-methyl-oxophosphanium;methane
SMILESC.C.C.COc1cc(CCN2CCCCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2[P+](C)=O)n1.COc1cc(CCN2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2[P+](C)=O)n1.COc1cc(CCN2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2[P+](C)=O)n1
InChIInChI=1S/C25H31ClN6O2P.C25H30ClN5O2P.C24H28ClN5O3P.3CH4/c1-31-12-14-32(15-13-31)11-10-18-8-9-20(22(16-18)34-2)29-25-27-17-19(26)24(30-25)28-21-6-4-5-7-23(21)35(3)33;1-33-22-16-18(12-15-31-13-6-3-7-14-31)10-11-20(22)29-25-27-17-19(26)24(30-25)28-21-8-4-5-9-23(21)34(2)32;1-32-21-15-17(9-10-30-11-13-33-14-12-30)7-8-19(21)28-24-26-16-18(25)23(29-24)27-20-5-3-4-6-22(20)34(2)31;;;/h4-9,16-17H,10-15H2,1-3H3,(H2,27,28,29,30);4-5,8-11,16-17H,3,6-7,12-15H2,1-2H3,(H2,27,28,29,30);3-8,15-16H,9-14H2,1-2H3,(H2,26,27,28,29);3*1H4/q3*+1;;;
InChIKeyNENBUCOHAKUGPX-UHFFFAOYSA-N
XLogP16.73
TPSA250.61 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds27
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001562.04
LogP ≤ 516.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze [2-[[5-chloro-2-[2-methoxy-4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]amino]phenyl]-methyl-oxophosphanium;[2-[[5-chloro-2-[2-methoxy-4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]phenyl]-methyl-oxophosphanium;[2-[[5-chloro-2-[2-methoxy-4-(2-piperidin-1-ylethyl)anilino]pyrimidin-4-yl]amino]phenyl]-methyl-oxophosphanium;methane with MolForge

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Related Compounds

CID 88854428
CID 88854428
5-chloro-2-N-[2-methoxy-5-(2-piperidin-1-ylethyl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-1-piperidin-1-ylethanone
CID 161298186
2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-ethyl-N-methylbenzenesulfonamide
CID 11656686
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 56965976
5-chloro-4-N-(2-methoxy-4-morpholin-4-ylphenyl)-2-N-(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)pyrimidine-2,4-diamine
CID 131729546
4-N-(2-butylphenyl)-5-chloro-2-N-[2-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]pyrimidine-2,4-diamine
CID 58235875
5-chloro-4-N-[2-(cyclobutylamino)sulfanylphenyl]-2-N-(2,4-dimethoxyphenyl)pyrimidine-2,4-diamine;1-methylpyrrolidine
CID 143003171
5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidine
CID 170310045
2-[[5-chloro-2-[2-methoxy-4-(2-piperidin-1-ylethylsulfonylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 175480802
5-chloro-2-N-(2-methoxy-4-piperidin-1-ylphenyl)-4-N-(2-prop-1-en-2-ylphenyl)pyrimidine-2,4-diamine
CID 153308226
[2-[[2-[4-[4-[4-(2-aminoethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]phenyl]methyl-methyl-oxophosphanium
CID 155753904
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine
CID 175538232

Frequently Asked Questions

What is the IUPAC name of [2-[[5-chloro-2-[2-methoxy-4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]amino]phenyl]-methyl-oxophosphanium;[2-[[5-chloro-2-[2-methoxy-4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]phenyl]-methyl-oxophosphanium;[2-[[5-chloro-2-[2-methoxy-4-(2-piperidin-1-ylethyl)anilino]pyrimidin-4-yl]amino]phenyl]-methyl-oxophosphanium;methane?
The IUPAC name of [2-[[5-chloro-2-[2-methoxy-4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]amino]phenyl]-methyl-oxophosphanium;[2-[[5-chloro-2-[2-methoxy-4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]phenyl]-methyl-oxophosphanium;[2-[[5-chloro-2-[2-methoxy-4-(2-piperidin-1-ylethyl)anilino]pyrimidin-4-yl]amino]phenyl]-methyl-oxophosphanium;methane (CID 163468068) is [2-[[5-chloro-2-[2-methoxy-4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]amino]phenyl]-methyl-oxophosphanium;[2-[[5-chloro-2-[2-methoxy-4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]phenyl]-methyl-oxophosphanium;[2-[[5-chloro-2-[2-methoxy-4-(2-piperidin-1-ylethyl)anilino]pyrimidin-4-yl]amino]phenyl]-methyl-oxophosphanium;methane.
What is the SMILES notation for [2-[[5-chloro-2-[2-methoxy-4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]amino]phenyl]-methyl-oxophosphanium;[2-[[5-chloro-2-[2-methoxy-4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]phenyl]-methyl-oxophosphanium;[2-[[5-chloro-2-[2-methoxy-4-(2-piperidin-1-ylethyl)anilino]pyrimidin-4-yl]amino]phenyl]-methyl-oxophosphanium;methane?
The canonical SMILES for [2-[[5-chloro-2-[2-methoxy-4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]amino]phenyl]-methyl-oxophosphanium;[2-[[5-chloro-2-[2-methoxy-4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]phenyl]-methyl-oxophosphanium;[2-[[5-chloro-2-[2-methoxy-4-(2-piperidin-1-ylethyl)anilino]pyrimidin-4-yl]amino]phenyl]-methyl-oxophosphanium;methane is C.C.C.COc1cc(CCN2CCCCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2[P+](C)=O)n1.COc1cc(CCN2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2[P+](C)=O)n1.COc1cc(CCN2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2[P+](C)=O)n1.
What is the InChIKey of [2-[[5-chloro-2-[2-methoxy-4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]amino]phenyl]-methyl-oxophosphanium;[2-[[5-chloro-2-[2-methoxy-4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]phenyl]-methyl-oxophosphanium;[2-[[5-chloro-2-[2-methoxy-4-(2-piperidin-1-ylethyl)anilino]pyrimidin-4-yl]amino]phenyl]-methyl-oxophosphanium;methane?
The InChIKey is NENBUCOHAKUGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN6O2P.C25H30ClN5O2P.C24H28ClN5O3P.3CH4/c1-31-12-14-32(15-13-31)11-10-18-8-9-20(22(16-18)34-2)29-25-27-17-19(26)24(30-25)28-21-6-4-5-7-23(21)35(3)33;1-33-22-16-18(12-15-31-13-6-3-7-14-31)10-11-20(22)29-25-27-17-19(26)24(30-25)28-21-8-4-5-9-23(21)34(2)32;1-32-21-15-17(9-10-30-11-13-33-14-12-30)7-8-19(21)28-24-26-16-18(25)23(29-24)27-20-5-3-4-6-22(20)34(2)31;;;/h4-9,16-17H,10-15H2,1-3H3,(H2,27,28,29,30);4-5,8-11,16-17H,3,6-7,12-15H2,1-2H3,(H2,27,28,29,30);3-8,15-16H,9-14H2,1-2H3,(H2,26,27,28,29);3*1H4/q3*+1;;;.
What are the key properties of [2-[[5-chloro-2-[2-methoxy-4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]amino]phenyl]-methyl-oxophosphanium;[2-[[5-chloro-2-[2-methoxy-4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]phenyl]-methyl-oxophosphanium;[2-[[5-chloro-2-[2-methoxy-4-(2-piperidin-1-ylethyl)anilino]pyrimidin-4-yl]amino]phenyl]-methyl-oxophosphanium;methane?
[2-[[5-chloro-2-[2-methoxy-4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]amino]phenyl]-methyl-oxophosphanium;[2-[[5-chloro-2-[2-methoxy-4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]phenyl]-methyl-oxophosphanium;[2-[[5-chloro-2-[2-methoxy-4-(2-piperidin-1-ylethyl)anilino]pyrimidin-4-yl]amino]phenyl]-methyl-oxophosphanium;methane has a molecular weight of 1562.04 g/mol, XLogP of 16.73, 27 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-chloro-2-[2-methoxy-4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]amino]phenyl]-methyl-oxophosphanium;[2-[[5-chloro-2-[2-methoxy-4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]phenyl]-methyl-oxophosphanium;[2-[[5-chloro-2-[2-methoxy-4-(2-piperidin-1-ylethyl)anilino]pyrimidin-4-yl]amino]phenyl]-methyl-oxophosphanium;methane is sourced from PubChem (CID 163468068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).