1-ethyl-3-[4-[6-[1-[2-[4-[[4-(3-fluoro-4-methoxyphenyl)-6-[1-[2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-3-yl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]pyrrolidin-2-yl]-5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]urea

C61H65F2N19O5 — CID 123201217

IUPAC1-ethyl-3-[4-[6-[1-[2-[4-[[4-(3-fluoro-4-methoxyphenyl)-6-[1-[2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-3-yl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]pyrrolidin-2-yl]-5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc(Nc3cnn(C)c3)nc(C3CCCN3C(=O)Cn3cc(Nc4nc(-c5ccc(OC)c(F)c5)c(C)c(C5CCCN(C(=O)Cn6cc(Nc7ncc(C)c(-c8ccc(OC)c(F)c8)n7)cn6)C5)n4)cn3)c2C)cc1
InChIInChI=1S/C61H65F2N19O5/c1-8-64-61(85)72-42-17-13-38(14-18-42)54-37(4)57(77-60(74-54)70-43-26-66-78(5)30-43)48-12-10-22-82(48)52(84)34-81-32-45(28-68-81)71-59-75-55(40-16-20-50(87-7)47(63)24-40)36(3)56(76-59)41-11-9-21-79(29-41)51(83)33-80-31-44(27-67-80)69-58-65-25-35(2)53(73-58)39-15-19-49(86-6)46(62)23-39/h13-20,23-28,30-32,41,48H,8-12,21-22,29,33-34H2,1-7H3,(H2,64,72,85)(H,65,69,73)(H,70,74,77)(H,71,75,76)
InChIKeyVUOBOJUMNWDINM-UHFFFAOYSA-N
MW1182.31 g/mol
LogP9.55
Rot. Bonds19

About 1-ethyl-3-[4-[6-[1-[2-[4-[[4-(3-fluoro-4-methoxyphenyl)-6-[1-[2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-3-yl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]pyrrolidin-2-yl]-5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]urea

1-ethyl-3-[4-[6-[1-[2-[4-[[4-(3-fluoro-4-methoxyphenyl)-6-[1-[2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-3-yl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]pyrrolidin-2-yl]-5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]urea (PubChem CID 123201217) has the molecular formula C61H65F2N19O5 and a molecular weight of 1182.31 g/mol. Its IUPAC name is 1-ethyl-3-[4-[6-[1-[2-[4-[[4-(3-fluoro-4-methoxyphenyl)-6-[1-[2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-3-yl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]pyrrolidin-2-yl]-5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-[6-[1-[2-[4-[[4-(3-fluoro-4-methoxyphenyl)-6-[1-[2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-3-yl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]pyrrolidin-2-yl]-5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]urea
PubChem CID123201217
Molecular FormulaC61H65F2N19O5
Molecular Weight1182.31 g/mol
Exact Mass1181.54
IUPAC Name1-ethyl-3-[4-[6-[1-[2-[4-[[4-(3-fluoro-4-methoxyphenyl)-6-[1-[2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-3-yl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]pyrrolidin-2-yl]-5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc(Nc3cnn(C)c3)nc(C3CCCN3C(=O)Cn3cc(Nc4nc(-c5ccc(OC)c(F)c5)c(C)c(C5CCCN(C(=O)Cn6cc(Nc7ncc(C)c(-c8ccc(OC)c(F)c8)n7)cn6)C5)n4)cn3)c2C)cc1
InChIInChI=1S/C61H65F2N19O5/c1-8-64-61(85)72-42-17-13-38(14-18-42)54-37(4)57(77-60(74-54)70-43-26-66-78(5)30-43)48-12-10-22-82(48)52(84)34-81-32-45(28-68-81)71-59-75-55(40-16-20-50(87-7)47(63)24-40)36(3)56(76-59)41-11-9-21-79(29-41)51(83)33-80-31-44(27-67-80)69-58-65-25-35(2)53(73-58)39-15-19-49(86-6)46(62)23-39/h13-20,23-28,30-32,41,48H,8-12,21-22,29,33-34H2,1-7H3,(H2,64,72,85)(H,65,69,73)(H,70,74,77)(H,71,75,76)
InChIKeyVUOBOJUMNWDINM-UHFFFAOYSA-N
XLogP9.55
TPSA267.10 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001182.31
LogP ≤ 59.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Analyze 1-ethyl-3-[4-[6-[1-[2-[4-[[4-(3-fluoro-4-methoxyphenyl)-6-[1-[2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-3-yl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]pyrrolidin-2-yl]-5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]urea with MolForge

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Related Compounds

1-[4-[4-[[9-(4-Methoxyphenyl)-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone
CID 56602846
1-[4-[4-[[9-[4-(Difluoromethoxy)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone
CID 56602672
N-cyclopropyl-2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetamide
CID 69092520
2-[4-[[4-(3-Fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-piperidin-1-ylethanone
CID 69092875
2-[4-[[4-(4-Ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-piperidin-1-ylethanone
CID 69093128
2-[4-[[4-(4-Ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone
CID 69093137
N-ethyl-2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetamide
CID 69093470
2-[4-[[4-(3-Fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone
CID 69093475
2-[4-[[4-(3-Fluoro-4-propan-2-yloxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone
CID 69093585
1-(1,4-Diazepan-1-yl)-2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]ethanone
CID 69093725
2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-N-propan-2-ylacetamide
CID 69094045
2-[4-[[4-(3-Fluoro-4-propan-2-yloxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-piperidin-1-ylethanone
CID 69094139

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[6-[1-[2-[4-[[4-(3-fluoro-4-methoxyphenyl)-6-[1-[2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-3-yl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]pyrrolidin-2-yl]-5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]urea?
The IUPAC name of 1-ethyl-3-[4-[6-[1-[2-[4-[[4-(3-fluoro-4-methoxyphenyl)-6-[1-[2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-3-yl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]pyrrolidin-2-yl]-5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]urea (CID 123201217) is 1-ethyl-3-[4-[6-[1-[2-[4-[[4-(3-fluoro-4-methoxyphenyl)-6-[1-[2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-3-yl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]pyrrolidin-2-yl]-5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]urea.
What is the SMILES notation for 1-ethyl-3-[4-[6-[1-[2-[4-[[4-(3-fluoro-4-methoxyphenyl)-6-[1-[2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-3-yl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]pyrrolidin-2-yl]-5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]urea?
The canonical SMILES for 1-ethyl-3-[4-[6-[1-[2-[4-[[4-(3-fluoro-4-methoxyphenyl)-6-[1-[2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-3-yl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]pyrrolidin-2-yl]-5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]urea is CCNC(=O)Nc1ccc(-c2nc(Nc3cnn(C)c3)nc(C3CCCN3C(=O)Cn3cc(Nc4nc(-c5ccc(OC)c(F)c5)c(C)c(C5CCCN(C(=O)Cn6cc(Nc7ncc(C)c(-c8ccc(OC)c(F)c8)n7)cn6)C5)n4)cn3)c2C)cc1.
What is the InChIKey of 1-ethyl-3-[4-[6-[1-[2-[4-[[4-(3-fluoro-4-methoxyphenyl)-6-[1-[2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-3-yl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]pyrrolidin-2-yl]-5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]urea?
The InChIKey is VUOBOJUMNWDINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H65F2N19O5/c1-8-64-61(85)72-42-17-13-38(14-18-42)54-37(4)57(77-60(74-54)70-43-26-66-78(5)30-43)48-12-10-22-82(48)52(84)34-81-32-45(28-68-81)71-59-75-55(40-16-20-50(87-7)47(63)24-40)36(3)56(76-59)41-11-9-21-79(29-41)51(83)33-80-31-44(27-67-80)69-58-65-25-35(2)53(73-58)39-15-19-49(86-6)46(62)23-39/h13-20,23-28,30-32,41,48H,8-12,21-22,29,33-34H2,1-7H3,(H2,64,72,85)(H,65,69,73)(H,70,74,77)(H,71,75,76).
What are the key properties of 1-ethyl-3-[4-[6-[1-[2-[4-[[4-(3-fluoro-4-methoxyphenyl)-6-[1-[2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-3-yl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]pyrrolidin-2-yl]-5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]urea?
1-ethyl-3-[4-[6-[1-[2-[4-[[4-(3-fluoro-4-methoxyphenyl)-6-[1-[2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-3-yl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]pyrrolidin-2-yl]-5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]urea has a molecular weight of 1182.31 g/mol, XLogP of 9.55, 19 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[6-[1-[2-[4-[[4-(3-fluoro-4-methoxyphenyl)-6-[1-[2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-3-yl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]pyrrolidin-2-yl]-5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]urea is sourced from PubChem (CID 123201217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).