2-[5-[[4-[[2-(5-chloro-2-fluorophenyl)-5-phenoxypyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]methyl]-2-fluorophenyl]-5-phenoxy-N-pyridin-4-ylpyrimidin-4-amine

C44H31ClF2N8O2 — CID 142902230

IUPAC2-[5-[[4-[[2-(5-chloro-2-fluorophenyl)-5-phenoxypyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]methyl]-2-fluorophenyl]-5-phenoxy-N-pyridin-4-ylpyrimidin-4-amine
SMILESCc1c(Nc2nc(-c3cc(Cl)ccc3F)ncc2Oc2ccccc2)ccnc1Cc1ccc(F)c(-c2ncc(Oc3ccccc3)c(Nc3ccncc3)n2)c1
InChIInChI=1S/C44H31ClF2N8O2/c1-27-37(53-44-40(57-32-10-6-3-7-11-32)26-51-42(55-44)34-24-29(45)13-15-36(34)47)18-21-49-38(27)23-28-12-14-35(46)33(22-28)41-50-25-39(56-31-8-4-2-5-9-31)43(54-41)52-30-16-19-48-20-17-30/h2-22,24-26H,23H2,1H3,(H,48,50,52,54)(H,49,51,53,55)
InChIKeyQMMNBONEGXYYQK-UHFFFAOYSA-N
MW777.24 g/mol
LogP11.29
Rot. Bonds12

About 2-[5-[[4-[[2-(5-chloro-2-fluorophenyl)-5-phenoxypyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]methyl]-2-fluorophenyl]-5-phenoxy-N-pyridin-4-ylpyrimidin-4-amine

2-[5-[[4-[[2-(5-chloro-2-fluorophenyl)-5-phenoxypyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]methyl]-2-fluorophenyl]-5-phenoxy-N-pyridin-4-ylpyrimidin-4-amine (PubChem CID 142902230) has the molecular formula C44H31ClF2N8O2 and a molecular weight of 777.24 g/mol. Its IUPAC name is 2-[5-[[4-[[2-(5-chloro-2-fluorophenyl)-5-phenoxypyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]methyl]-2-fluorophenyl]-5-phenoxy-N-pyridin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[5-[[4-[[2-(5-chloro-2-fluorophenyl)-5-phenoxypyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]methyl]-2-fluorophenyl]-5-phenoxy-N-pyridin-4-ylpyrimidin-4-amine
PubChem CID142902230
Molecular FormulaC44H31ClF2N8O2
Molecular Weight777.24 g/mol
Exact Mass776.22
IUPAC Name2-[5-[[4-[[2-(5-chloro-2-fluorophenyl)-5-phenoxypyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]methyl]-2-fluorophenyl]-5-phenoxy-N-pyridin-4-ylpyrimidin-4-amine
SMILESCc1c(Nc2nc(-c3cc(Cl)ccc3F)ncc2Oc2ccccc2)ccnc1Cc1ccc(F)c(-c2ncc(Oc3ccccc3)c(Nc3ccncc3)n2)c1
InChIInChI=1S/C44H31ClF2N8O2/c1-27-37(53-44-40(57-32-10-6-3-7-11-32)26-51-42(55-44)34-24-29(45)13-15-36(34)47)18-21-49-38(27)23-28-12-14-35(46)33(22-28)41-50-25-39(56-31-8-4-2-5-9-31)43(54-41)52-30-16-19-48-20-17-30/h2-22,24-26H,23H2,1H3,(H,48,50,52,54)(H,49,51,53,55)
InChIKeyQMMNBONEGXYYQK-UHFFFAOYSA-N
XLogP11.29
TPSA119.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.24
LogP ≤ 511.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[5-[[4-[[2-(5-chloro-2-fluorophenyl)-5-phenoxypyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]methyl]-2-fluorophenyl]-5-phenoxy-N-pyridin-4-ylpyrimidin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

6-N-(4-chlorophenyl)-4-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]pyrimidine-4,6-diamine
CID 134154555
6-N-(3-chlorophenyl)-4-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]pyrimidine-4,6-diamine
CID 134155152
US11773078, Example 273
CID 146241084
US11773078, Example 275
CID 151940284
US11420970, Example 230
CID 156073319
4-(3-chloro-4-fluorophenyl)-5-methyl-N-[4-(2-piperidin-1-ylethoxy)phenyl]pyrimidin-2-amine
CID 70687737
2-methyl-N-[4-[6-methyl-5-[(5-methyl-2-pyridinyl)oxy]-3-pyridinyl]-2-pyridinyl]pyrimidin-4-amine
CID 118249298
2-methyl-N-[4-(6-methyl-5-phenoxy-3-pyridinyl)-2-pyridinyl]pyrimidin-4-amine
CID 118249310
US11773078, Example 108
CID 146241889
2-(5-chloro-2-fluoro-phenyl)-N7-[(4-methoxyphenyl)methyl]-N4-(4-pyridyl)pyrido[2,3-d]pyrimidine-4,7-diamine
CID 11989447
2-(5-chloro-2-fluoro-phenyl)-N4-(3-fluoro-4-pyridyl)-N7-[(4-methoxyphenyl)methyl]pyrido[2,3-d]pyrimidine-4,7-diamine
CID 11989449
2-(5-chloro-2-fluoro-phenyl)-N-(3-methoxy-4-pyridyl)pyrido[2,3-d]pyrimidin-4-amine
CID 11989671

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-[[2-(5-chloro-2-fluorophenyl)-5-phenoxypyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]methyl]-2-fluorophenyl]-5-phenoxy-N-pyridin-4-ylpyrimidin-4-amine?
The IUPAC name of 2-[5-[[4-[[2-(5-chloro-2-fluorophenyl)-5-phenoxypyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]methyl]-2-fluorophenyl]-5-phenoxy-N-pyridin-4-ylpyrimidin-4-amine (CID 142902230) is 2-[5-[[4-[[2-(5-chloro-2-fluorophenyl)-5-phenoxypyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]methyl]-2-fluorophenyl]-5-phenoxy-N-pyridin-4-ylpyrimidin-4-amine.
What is the SMILES notation for 2-[5-[[4-[[2-(5-chloro-2-fluorophenyl)-5-phenoxypyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]methyl]-2-fluorophenyl]-5-phenoxy-N-pyridin-4-ylpyrimidin-4-amine?
The canonical SMILES for 2-[5-[[4-[[2-(5-chloro-2-fluorophenyl)-5-phenoxypyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]methyl]-2-fluorophenyl]-5-phenoxy-N-pyridin-4-ylpyrimidin-4-amine is Cc1c(Nc2nc(-c3cc(Cl)ccc3F)ncc2Oc2ccccc2)ccnc1Cc1ccc(F)c(-c2ncc(Oc3ccccc3)c(Nc3ccncc3)n2)c1.
What is the InChIKey of 2-[5-[[4-[[2-(5-chloro-2-fluorophenyl)-5-phenoxypyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]methyl]-2-fluorophenyl]-5-phenoxy-N-pyridin-4-ylpyrimidin-4-amine?
The InChIKey is QMMNBONEGXYYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31ClF2N8O2/c1-27-37(53-44-40(57-32-10-6-3-7-11-32)26-51-42(55-44)34-24-29(45)13-15-36(34)47)18-21-49-38(27)23-28-12-14-35(46)33(22-28)41-50-25-39(56-31-8-4-2-5-9-31)43(54-41)52-30-16-19-48-20-17-30/h2-22,24-26H,23H2,1H3,(H,48,50,52,54)(H,49,51,53,55).
What are the key properties of 2-[5-[[4-[[2-(5-chloro-2-fluorophenyl)-5-phenoxypyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]methyl]-2-fluorophenyl]-5-phenoxy-N-pyridin-4-ylpyrimidin-4-amine?
2-[5-[[4-[[2-(5-chloro-2-fluorophenyl)-5-phenoxypyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]methyl]-2-fluorophenyl]-5-phenoxy-N-pyridin-4-ylpyrimidin-4-amine has a molecular weight of 777.24 g/mol, XLogP of 11.29, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-[[2-(5-chloro-2-fluorophenyl)-5-phenoxypyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]methyl]-2-fluorophenyl]-5-phenoxy-N-pyridin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 142902230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).