N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-3-[[2-[4-[2-[2-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-3-[[3-(dimethylamino)propylamino]methyl]pyrazol-5-yl]amino]-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]piperazin-1-yl]ethylamino]methyl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C64H73F6N19O2 — CID 143654186

IUPACN-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-3-[[2-[4-[2-[2-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-3-[[3-(dimethylamino)propylamino]methyl]pyrazol-5-yl]amino]-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]piperazin-1-yl]ethylamino]methyl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1cc(CNCCN2CCN(CCc3ccc(NC(=O)c4cccc(C(F)(F)F)c4)cc3Nc3cc(CNCCCN(C)C)nn3-c3cc(NC4CC4)ncn3)CC2)nn1-c1cc(NC2CC2)ncn1
InChIInChI=1S/C64H73F6N19O2/c1-41-11-13-49(79-61(90)43-7-4-9-45(29-43)63(65,66)67)31-53(41)81-59-33-52(84-88(59)57-35-55(73-39-75-57)77-47-15-16-47)38-72-21-24-87-27-25-86(26-28-87)23-19-42-12-14-50(80-62(91)44-8-5-10-46(30-44)64(68,69)70)32-54(42)82-60-34-51(37-71-20-6-22-85(2)3)83-89(60)58-36-56(74-40-76-58)78-48-17-18-48/h4-5,7-14,29-36,39-40,47-48,71-72,81-82H,6,15-28,37-38H2,1-3H3,(H,79,90)(H,80,91)(H,73,75,77)(H,74,76,78)
InChIKeyQGRMVPDSFNXGNM-UHFFFAOYSA-N
MW1254.41 g/mol
LogP10.12
Rot. Bonds28

About N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-3-[[2-[4-[2-[2-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-3-[[3-(dimethylamino)propylamino]methyl]pyrazol-5-yl]amino]-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]piperazin-1-yl]ethylamino]methyl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-3-[[2-[4-[2-[2-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-3-[[3-(dimethylamino)propylamino]methyl]pyrazol-5-yl]amino]-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]piperazin-1-yl]ethylamino]methyl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 143654186) has the molecular formula C64H73F6N19O2 and a molecular weight of 1254.41 g/mol. Its IUPAC name is N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-3-[[2-[4-[2-[2-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-3-[[3-(dimethylamino)propylamino]methyl]pyrazol-5-yl]amino]-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]piperazin-1-yl]ethylamino]methyl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-3-[[2-[4-[2-[2-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-3-[[3-(dimethylamino)propylamino]methyl]pyrazol-5-yl]amino]-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]piperazin-1-yl]ethylamino]methyl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID143654186
Molecular FormulaC64H73F6N19O2
Molecular Weight1254.41 g/mol
Exact Mass1253.61
IUPAC NameN-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-3-[[2-[4-[2-[2-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-3-[[3-(dimethylamino)propylamino]methyl]pyrazol-5-yl]amino]-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]piperazin-1-yl]ethylamino]methyl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1cc(CNCCN2CCN(CCc3ccc(NC(=O)c4cccc(C(F)(F)F)c4)cc3Nc3cc(CNCCCN(C)C)nn3-c3cc(NC4CC4)ncn3)CC2)nn1-c1cc(NC2CC2)ncn1
InChIInChI=1S/C64H73F6N19O2/c1-41-11-13-49(79-61(90)43-7-4-9-45(29-43)63(65,66)67)31-53(41)81-59-33-52(84-88(59)57-35-55(73-39-75-57)77-47-15-16-47)38-72-21-24-87-27-25-86(26-28-87)23-19-42-12-14-50(80-62(91)44-8-5-10-46(30-44)64(68,69)70)32-54(42)82-60-34-51(37-71-20-6-22-85(2)3)83-89(60)58-36-56(74-40-76-58)78-48-17-18-48/h4-5,7-14,29-36,39-40,47-48,71-72,81-82H,6,15-28,37-38H2,1-3H3,(H,79,90)(H,80,91)(H,73,75,77)(H,74,76,78)
InChIKeyQGRMVPDSFNXGNM-UHFFFAOYSA-N
XLogP10.12
TPSA227.30 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds28
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001254.41
LogP ≤ 510.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-3-[[2-[4-[2-[2-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-3-[[3-(dimethylamino)propylamino]methyl]pyrazol-5-yl]amino]-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]piperazin-1-yl]ethylamino]methyl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-3-[[2-[4-[2-[2-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-3-[[3-(dimethylamino)propylamino]methyl]pyrazol-5-yl]amino]-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]piperazin-1-yl]ethylamino]methyl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-3-[[2-[4-[2-[2-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-3-[[3-(dimethylamino)propylamino]methyl]pyrazol-5-yl]amino]-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]piperazin-1-yl]ethylamino]methyl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 143654186) is N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-3-[[2-[4-[2-[2-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-3-[[3-(dimethylamino)propylamino]methyl]pyrazol-5-yl]amino]-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]piperazin-1-yl]ethylamino]methyl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-3-[[2-[4-[2-[2-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-3-[[3-(dimethylamino)propylamino]methyl]pyrazol-5-yl]amino]-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]piperazin-1-yl]ethylamino]methyl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-3-[[2-[4-[2-[2-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-3-[[3-(dimethylamino)propylamino]methyl]pyrazol-5-yl]amino]-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]piperazin-1-yl]ethylamino]methyl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1cc(CNCCN2CCN(CCc3ccc(NC(=O)c4cccc(C(F)(F)F)c4)cc3Nc3cc(CNCCCN(C)C)nn3-c3cc(NC4CC4)ncn3)CC2)nn1-c1cc(NC2CC2)ncn1.
What is the InChIKey of N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-3-[[2-[4-[2-[2-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-3-[[3-(dimethylamino)propylamino]methyl]pyrazol-5-yl]amino]-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]piperazin-1-yl]ethylamino]methyl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is QGRMVPDSFNXGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H73F6N19O2/c1-41-11-13-49(79-61(90)43-7-4-9-45(29-43)63(65,66)67)31-53(41)81-59-33-52(84-88(59)57-35-55(73-39-75-57)77-47-15-16-47)38-72-21-24-87-27-25-86(26-28-87)23-19-42-12-14-50(80-62(91)44-8-5-10-46(30-44)64(68,69)70)32-54(42)82-60-34-51(37-71-20-6-22-85(2)3)83-89(60)58-36-56(74-40-76-58)78-48-17-18-48/h4-5,7-14,29-36,39-40,47-48,71-72,81-82H,6,15-28,37-38H2,1-3H3,(H,79,90)(H,80,91)(H,73,75,77)(H,74,76,78).
What are the key properties of N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-3-[[2-[4-[2-[2-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-3-[[3-(dimethylamino)propylamino]methyl]pyrazol-5-yl]amino]-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]piperazin-1-yl]ethylamino]methyl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-3-[[2-[4-[2-[2-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-3-[[3-(dimethylamino)propylamino]methyl]pyrazol-5-yl]amino]-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]piperazin-1-yl]ethylamino]methyl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 1254.41 g/mol, XLogP of 10.12, 28 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-3-[[2-[4-[2-[2-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-3-[[3-(dimethylamino)propylamino]methyl]pyrazol-5-yl]amino]-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]piperazin-1-yl]ethylamino]methyl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 143654186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).