4-[2-[[4-[3-[(tert-butylamino)methyl]phenyl]pyrimidin-2-yl]-[[3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]-[(2S)-4-ethyl-2-methylpiperazin-1-yl]methyl]amino]ethyl]phenol

C49H57F2N9O — CID 139292626

IUPAC4-[2-[[4-[3-[(tert-butylamino)methyl]phenyl]pyrimidin-2-yl]-[[3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]-[(2S)-4-ethyl-2-methylpiperazin-1-yl]methyl]amino]ethyl]phenol
SMILESCCN1CCN(C(c2cccc(-c3ccnc(NCCc4cc(F)cc(F)c4)n3)c2)N(CCc2ccc(O)cc2)c2nccc(-c3cccc(CNC(C)(C)C)c3)n2)[C@@H](C)C1
InChIInChI=1S/C49H57F2N9O/c1-6-58-25-26-59(34(2)33-58)46(40-12-8-11-39(30-40)44-18-22-53-47(56-44)52-21-17-36-28-41(50)31-42(51)29-36)60(24-20-35-13-15-43(61)16-14-35)48-54-23-19-45(57-48)38-10-7-9-37(27-38)32-55-49(3,4)5/h7-16,18-19,22-23,27-31,34,46,55,61H,6,17,20-21,24-26,32-33H2,1-5H3,(H,52,53,56)/t34-,46?/m0/s1
InChIKeySVPZTEWFQKHIOA-RANAGLCVSA-N
MW826.05 g/mol
LogP8.90
Rot. Bonds16

About 4-[2-[[4-[3-[(tert-butylamino)methyl]phenyl]pyrimidin-2-yl]-[[3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]-[(2S)-4-ethyl-2-methylpiperazin-1-yl]methyl]amino]ethyl]phenol

4-[2-[[4-[3-[(tert-butylamino)methyl]phenyl]pyrimidin-2-yl]-[[3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]-[(2S)-4-ethyl-2-methylpiperazin-1-yl]methyl]amino]ethyl]phenol (PubChem CID 139292626) has the molecular formula C49H57F2N9O and a molecular weight of 826.05 g/mol. Its IUPAC name is 4-[2-[[4-[3-[(tert-butylamino)methyl]phenyl]pyrimidin-2-yl]-[[3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]-[(2S)-4-ethyl-2-methylpiperazin-1-yl]methyl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[[4-[3-[(tert-butylamino)methyl]phenyl]pyrimidin-2-yl]-[[3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]-[(2S)-4-ethyl-2-methylpiperazin-1-yl]methyl]amino]ethyl]phenol
PubChem CID139292626
Molecular FormulaC49H57F2N9O
Molecular Weight826.05 g/mol
Exact Mass825.47
IUPAC Name4-[2-[[4-[3-[(tert-butylamino)methyl]phenyl]pyrimidin-2-yl]-[[3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]-[(2S)-4-ethyl-2-methylpiperazin-1-yl]methyl]amino]ethyl]phenol
SMILESCCN1CCN(C(c2cccc(-c3ccnc(NCCc4cc(F)cc(F)c4)n3)c2)N(CCc2ccc(O)cc2)c2nccc(-c3cccc(CNC(C)(C)C)c3)n2)[C@@H](C)C1
InChIInChI=1S/C49H57F2N9O/c1-6-58-25-26-59(34(2)33-58)46(40-12-8-11-39(30-40)44-18-22-53-47(56-44)52-21-17-36-28-41(50)31-42(51)29-36)60(24-20-35-13-15-43(61)16-14-35)48-54-23-19-45(57-48)38-10-7-9-37(27-38)32-55-49(3,4)5/h7-16,18-19,22-23,27-31,34,46,55,61H,6,17,20-21,24-26,32-33H2,1-5H3,(H,52,53,56)/t34-,46?/m0/s1
InChIKeySVPZTEWFQKHIOA-RANAGLCVSA-N
XLogP8.90
TPSA105.57 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.05
LogP ≤ 58.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-[2-[[4-[3-[(tert-butylamino)methyl]phenyl]pyrimidin-2-yl]-[[3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]-[(2S)-4-ethyl-2-methylpiperazin-1-yl]methyl]amino]ethyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[3-[(tert-butylamino)methyl]phenyl]pyrimidin-2-yl]-[[3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]-[(2S)-4-ethyl-2-methylpiperazin-1-yl]methyl]amino]ethyl]phenol?
The IUPAC name of 4-[2-[[4-[3-[(tert-butylamino)methyl]phenyl]pyrimidin-2-yl]-[[3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]-[(2S)-4-ethyl-2-methylpiperazin-1-yl]methyl]amino]ethyl]phenol (CID 139292626) is 4-[2-[[4-[3-[(tert-butylamino)methyl]phenyl]pyrimidin-2-yl]-[[3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]-[(2S)-4-ethyl-2-methylpiperazin-1-yl]methyl]amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[[4-[3-[(tert-butylamino)methyl]phenyl]pyrimidin-2-yl]-[[3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]-[(2S)-4-ethyl-2-methylpiperazin-1-yl]methyl]amino]ethyl]phenol?
The canonical SMILES for 4-[2-[[4-[3-[(tert-butylamino)methyl]phenyl]pyrimidin-2-yl]-[[3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]-[(2S)-4-ethyl-2-methylpiperazin-1-yl]methyl]amino]ethyl]phenol is CCN1CCN(C(c2cccc(-c3ccnc(NCCc4cc(F)cc(F)c4)n3)c2)N(CCc2ccc(O)cc2)c2nccc(-c3cccc(CNC(C)(C)C)c3)n2)[C@@H](C)C1.
What is the InChIKey of 4-[2-[[4-[3-[(tert-butylamino)methyl]phenyl]pyrimidin-2-yl]-[[3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]-[(2S)-4-ethyl-2-methylpiperazin-1-yl]methyl]amino]ethyl]phenol?
The InChIKey is SVPZTEWFQKHIOA-RANAGLCVSA-N. The full InChI is InChI=1S/C49H57F2N9O/c1-6-58-25-26-59(34(2)33-58)46(40-12-8-11-39(30-40)44-18-22-53-47(56-44)52-21-17-36-28-41(50)31-42(51)29-36)60(24-20-35-13-15-43(61)16-14-35)48-54-23-19-45(57-48)38-10-7-9-37(27-38)32-55-49(3,4)5/h7-16,18-19,22-23,27-31,34,46,55,61H,6,17,20-21,24-26,32-33H2,1-5H3,(H,52,53,56)/t34-,46?/m0/s1.
What are the key properties of 4-[2-[[4-[3-[(tert-butylamino)methyl]phenyl]pyrimidin-2-yl]-[[3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]-[(2S)-4-ethyl-2-methylpiperazin-1-yl]methyl]amino]ethyl]phenol?
4-[2-[[4-[3-[(tert-butylamino)methyl]phenyl]pyrimidin-2-yl]-[[3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]-[(2S)-4-ethyl-2-methylpiperazin-1-yl]methyl]amino]ethyl]phenol has a molecular weight of 826.05 g/mol, XLogP of 8.90, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[3-[(tert-butylamino)methyl]phenyl]pyrimidin-2-yl]-[[3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]-[(2S)-4-ethyl-2-methylpiperazin-1-yl]methyl]amino]ethyl]phenol is sourced from PubChem (CID 139292626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).