6-N-[3-[2-[[4,7-difluoro-5-[4-(3-morpholin-4-ylpropylamino)-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]oxy-1H-indol-2-yl]methyl]morpholin-4-yl]propyl]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-4-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine

C52H59F3N16O4 — CID 144622204

IUPAC6-N-[3-[2-[[4,7-difluoro-5-[4-(3-morpholin-4-ylpropylamino)-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]oxy-1H-indol-2-yl]methyl]morpholin-4-yl]propyl]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-4-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine
SMILESC/C=C/c1cc(Nc2cc(NCCCN3CCOC(Cc4cc5c(F)c(Oc6nc(NCCCN7CCOCC7)cc(Nc7cc(/C=C/C)[nH]n7)n6)cc(F)c5[nH]4)C3)nc(Oc3ccc4[nH]c(C)cc4c3F)n2)n[nH]1
InChIInChI=1S/C52H59F3N16O4/c1-4-8-32-25-46(68-66-32)60-44-28-42(62-51(64-44)74-40-11-10-39-36(48(40)54)22-31(3)58-39)57-13-7-15-71-18-21-73-35(30-71)23-34-24-37-49(55)41(27-38(53)50(37)59-34)75-52-63-43(56-12-6-14-70-16-19-72-20-17-70)29-45(65-52)61-47-26-33(9-5-2)67-69-47/h4-5,8-11,22,24-29,35,58-59H,6-7,12-21,23,30H2,1-3H3,(H3,56,61,63,65,67,69)(H3,57,60,62,64,66,68)/b8-4+,9-5+
InChIKeyYCVKKUMJJOPMKP-KBXRYBNXSA-N
MW1029.15 g/mol
LogP9.42
Rot. Bonds22

About 6-N-[3-[2-[[4,7-difluoro-5-[4-(3-morpholin-4-ylpropylamino)-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]oxy-1H-indol-2-yl]methyl]morpholin-4-yl]propyl]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-4-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine

6-N-[3-[2-[[4,7-difluoro-5-[4-(3-morpholin-4-ylpropylamino)-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]oxy-1H-indol-2-yl]methyl]morpholin-4-yl]propyl]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-4-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine (PubChem CID 144622204) has the molecular formula C52H59F3N16O4 and a molecular weight of 1029.15 g/mol. Its IUPAC name is 6-N-[3-[2-[[4,7-difluoro-5-[4-(3-morpholin-4-ylpropylamino)-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]oxy-1H-indol-2-yl]methyl]morpholin-4-yl]propyl]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-4-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-[3-[2-[[4,7-difluoro-5-[4-(3-morpholin-4-ylpropylamino)-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]oxy-1H-indol-2-yl]methyl]morpholin-4-yl]propyl]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-4-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine
PubChem CID144622204
Molecular FormulaC52H59F3N16O4
Molecular Weight1029.15 g/mol
Exact Mass1028.49
IUPAC Name6-N-[3-[2-[[4,7-difluoro-5-[4-(3-morpholin-4-ylpropylamino)-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]oxy-1H-indol-2-yl]methyl]morpholin-4-yl]propyl]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-4-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine
SMILESC/C=C/c1cc(Nc2cc(NCCCN3CCOC(Cc4cc5c(F)c(Oc6nc(NCCCN7CCOCC7)cc(Nc7cc(/C=C/C)[nH]n7)n6)cc(F)c5[nH]4)C3)nc(Oc3ccc4[nH]c(C)cc4c3F)n2)n[nH]1
InChIInChI=1S/C52H59F3N16O4/c1-4-8-32-25-46(68-66-32)60-44-28-42(62-51(64-44)74-40-11-10-39-36(48(40)54)22-31(3)58-39)57-13-7-15-71-18-21-73-35(30-71)23-34-24-37-49(55)41(27-38(53)50(37)59-34)75-52-63-43(56-12-6-14-70-16-19-72-20-17-70)29-45(65-52)61-47-26-33(9-5-2)67-69-47/h4-5,8-11,22,24-29,35,58-59H,6-7,12-21,23,30H2,1-3H3,(H3,56,61,63,65,67,69)(H3,57,60,62,64,66,68)/b8-4+,9-5+
InChIKeyYCVKKUMJJOPMKP-KBXRYBNXSA-N
XLogP9.42
TPSA232.02 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001029.15
LogP ≤ 59.42
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 6-N-[3-[2-[[4,7-difluoro-5-[4-(3-morpholin-4-ylpropylamino)-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]oxy-1H-indol-2-yl]methyl]morpholin-4-yl]propyl]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-4-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine with MolForge

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Launch Full Analysis

Related Compounds

Indol-5-ol derivative 1
CID 74221651
N-(2,4-difluorophenyl)-3-(2-methoxy-5-morpholin-4-ylphenyl)-2H-pyrazolo[3,4-b]pyridin-6-amine
CID 11662078
2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine
CID 78427433
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 78427434
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-piperazin-1-ylpyrimidin-4-amine
CID 78427556
2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-piperazin-1-yl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine
CID 78427557
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-piperazin-1-ylpyrimidin-4-amine
CID 78427558
2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-piperazin-1-yl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine
CID 78427559
2-[4-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 78427560
2-[4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 78427682
2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-methoxypyrrolidin-1-yl)-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine
CID 78427683
2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-4-amine
CID 90117517

Frequently Asked Questions

What is the IUPAC name of 6-N-[3-[2-[[4,7-difluoro-5-[4-(3-morpholin-4-ylpropylamino)-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]oxy-1H-indol-2-yl]methyl]morpholin-4-yl]propyl]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-4-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-[3-[2-[[4,7-difluoro-5-[4-(3-morpholin-4-ylpropylamino)-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]oxy-1H-indol-2-yl]methyl]morpholin-4-yl]propyl]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-4-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine (CID 144622204) is 6-N-[3-[2-[[4,7-difluoro-5-[4-(3-morpholin-4-ylpropylamino)-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]oxy-1H-indol-2-yl]methyl]morpholin-4-yl]propyl]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-4-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-[3-[2-[[4,7-difluoro-5-[4-(3-morpholin-4-ylpropylamino)-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]oxy-1H-indol-2-yl]methyl]morpholin-4-yl]propyl]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-4-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-[3-[2-[[4,7-difluoro-5-[4-(3-morpholin-4-ylpropylamino)-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]oxy-1H-indol-2-yl]methyl]morpholin-4-yl]propyl]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-4-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine is C/C=C/c1cc(Nc2cc(NCCCN3CCOC(Cc4cc5c(F)c(Oc6nc(NCCCN7CCOCC7)cc(Nc7cc(/C=C/C)[nH]n7)n6)cc(F)c5[nH]4)C3)nc(Oc3ccc4[nH]c(C)cc4c3F)n2)n[nH]1.
What is the InChIKey of 6-N-[3-[2-[[4,7-difluoro-5-[4-(3-morpholin-4-ylpropylamino)-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]oxy-1H-indol-2-yl]methyl]morpholin-4-yl]propyl]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-4-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine?
The InChIKey is YCVKKUMJJOPMKP-KBXRYBNXSA-N. The full InChI is InChI=1S/C52H59F3N16O4/c1-4-8-32-25-46(68-66-32)60-44-28-42(62-51(64-44)74-40-11-10-39-36(48(40)54)22-31(3)58-39)57-13-7-15-71-18-21-73-35(30-71)23-34-24-37-49(55)41(27-38(53)50(37)59-34)75-52-63-43(56-12-6-14-70-16-19-72-20-17-70)29-45(65-52)61-47-26-33(9-5-2)67-69-47/h4-5,8-11,22,24-29,35,58-59H,6-7,12-21,23,30H2,1-3H3,(H3,56,61,63,65,67,69)(H3,57,60,62,64,66,68)/b8-4+,9-5+.
What are the key properties of 6-N-[3-[2-[[4,7-difluoro-5-[4-(3-morpholin-4-ylpropylamino)-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]oxy-1H-indol-2-yl]methyl]morpholin-4-yl]propyl]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-4-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine?
6-N-[3-[2-[[4,7-difluoro-5-[4-(3-morpholin-4-ylpropylamino)-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]oxy-1H-indol-2-yl]methyl]morpholin-4-yl]propyl]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-4-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine has a molecular weight of 1029.15 g/mol, XLogP of 9.42, 22 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[3-[2-[[4,7-difluoro-5-[4-(3-morpholin-4-ylpropylamino)-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]oxy-1H-indol-2-yl]methyl]morpholin-4-yl]propyl]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-4-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine is sourced from PubChem (CID 144622204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).