2-chloro-4-[2-[[4-[3-[[2-(3,5-difluorophenyl)ethyl-[4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]-[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-6-methylpyrimidin-2-yl]amino]ethyl]phenol

C52H61ClF2N10O — CID 139292879

IUPAC2-chloro-4-[2-[[4-[3-[[2-(3,5-difluorophenyl)ethyl-[4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]-[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-6-methylpyrimidin-2-yl]amino]ethyl]phenol
SMILESCCN(Cc1cccc(-c2ccnc(N(CCc3cc(F)cc(F)c3)C(c3cccc(-c4cc(C)nc(NCCc5ccc(O)c(Cl)c5)n4)c3)N3CCNC[C@@H]3C)n2)c1)C[C@H]1CCCNC1
InChIInChI=1S/C52H61ClF2N10O/c1-4-63(34-40-9-7-18-56-32-40)33-39-8-5-10-41(25-39)47-16-20-59-52(62-47)65(22-17-38-26-44(54)30-45(55)27-38)50(64-23-21-57-31-36(64)3)43-12-6-11-42(29-43)48-24-35(2)60-51(61-48)58-19-15-37-13-14-49(66)46(53)28-37/h5-6,8,10-14,16,20,24-30,36,40,50,56-57,66H,4,7,9,15,17-19,21-23,31-34H2,1-3H3,(H,58,60,61)/t36-,40-,50?/m0/s1
InChIKeyFVQPBCZUSOKIBW-QTDZOHNZSA-N
MW915.58 g/mol
LogP9.06
Rot. Bonds18

About 2-chloro-4-[2-[[4-[3-[[2-(3,5-difluorophenyl)ethyl-[4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]-[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-6-methylpyrimidin-2-yl]amino]ethyl]phenol

2-chloro-4-[2-[[4-[3-[[2-(3,5-difluorophenyl)ethyl-[4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]-[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-6-methylpyrimidin-2-yl]amino]ethyl]phenol (PubChem CID 139292879) has the molecular formula C52H61ClF2N10O and a molecular weight of 915.58 g/mol. Its IUPAC name is 2-chloro-4-[2-[[4-[3-[[2-(3,5-difluorophenyl)ethyl-[4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]-[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-6-methylpyrimidin-2-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name2-chloro-4-[2-[[4-[3-[[2-(3,5-difluorophenyl)ethyl-[4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]-[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-6-methylpyrimidin-2-yl]amino]ethyl]phenol
PubChem CID139292879
Molecular FormulaC52H61ClF2N10O
Molecular Weight915.58 g/mol
Exact Mass914.47
IUPAC Name2-chloro-4-[2-[[4-[3-[[2-(3,5-difluorophenyl)ethyl-[4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]-[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-6-methylpyrimidin-2-yl]amino]ethyl]phenol
SMILESCCN(Cc1cccc(-c2ccnc(N(CCc3cc(F)cc(F)c3)C(c3cccc(-c4cc(C)nc(NCCc5ccc(O)c(Cl)c5)n4)c3)N3CCNC[C@@H]3C)n2)c1)C[C@H]1CCCNC1
InChIInChI=1S/C52H61ClF2N10O/c1-4-63(34-40-9-7-18-56-32-40)33-39-8-5-10-41(25-39)47-16-20-59-52(62-47)65(22-17-38-26-44(54)30-45(55)27-38)50(64-23-21-57-31-36(64)3)43-12-6-11-42(29-43)48-24-35(2)60-51(61-48)58-19-15-37-13-14-49(66)46(53)28-37/h5-6,8,10-14,16,20,24-30,36,40,50,56-57,66H,4,7,9,15,17-19,21-23,31-34H2,1-3H3,(H,58,60,61)/t36-,40-,50?/m0/s1
InChIKeyFVQPBCZUSOKIBW-QTDZOHNZSA-N
XLogP9.06
TPSA117.60 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.58
LogP ≤ 59.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 2-chloro-4-[2-[[4-[3-[[2-(3,5-difluorophenyl)ethyl-[4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]-[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-6-methylpyrimidin-2-yl]amino]ethyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-[[4-[3-[[2-(3,5-difluorophenyl)ethyl-[4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]-[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-6-methylpyrimidin-2-yl]amino]ethyl]phenol?
The IUPAC name of 2-chloro-4-[2-[[4-[3-[[2-(3,5-difluorophenyl)ethyl-[4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]-[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-6-methylpyrimidin-2-yl]amino]ethyl]phenol (CID 139292879) is 2-chloro-4-[2-[[4-[3-[[2-(3,5-difluorophenyl)ethyl-[4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]-[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-6-methylpyrimidin-2-yl]amino]ethyl]phenol.
What is the SMILES notation for 2-chloro-4-[2-[[4-[3-[[2-(3,5-difluorophenyl)ethyl-[4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]-[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-6-methylpyrimidin-2-yl]amino]ethyl]phenol?
The canonical SMILES for 2-chloro-4-[2-[[4-[3-[[2-(3,5-difluorophenyl)ethyl-[4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]-[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-6-methylpyrimidin-2-yl]amino]ethyl]phenol is CCN(Cc1cccc(-c2ccnc(N(CCc3cc(F)cc(F)c3)C(c3cccc(-c4cc(C)nc(NCCc5ccc(O)c(Cl)c5)n4)c3)N3CCNC[C@@H]3C)n2)c1)C[C@H]1CCCNC1.
What is the InChIKey of 2-chloro-4-[2-[[4-[3-[[2-(3,5-difluorophenyl)ethyl-[4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]-[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-6-methylpyrimidin-2-yl]amino]ethyl]phenol?
The InChIKey is FVQPBCZUSOKIBW-QTDZOHNZSA-N. The full InChI is InChI=1S/C52H61ClF2N10O/c1-4-63(34-40-9-7-18-56-32-40)33-39-8-5-10-41(25-39)47-16-20-59-52(62-47)65(22-17-38-26-44(54)30-45(55)27-38)50(64-23-21-57-31-36(64)3)43-12-6-11-42(29-43)48-24-35(2)60-51(61-48)58-19-15-37-13-14-49(66)46(53)28-37/h5-6,8,10-14,16,20,24-30,36,40,50,56-57,66H,4,7,9,15,17-19,21-23,31-34H2,1-3H3,(H,58,60,61)/t36-,40-,50?/m0/s1.
What are the key properties of 2-chloro-4-[2-[[4-[3-[[2-(3,5-difluorophenyl)ethyl-[4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]-[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-6-methylpyrimidin-2-yl]amino]ethyl]phenol?
2-chloro-4-[2-[[4-[3-[[2-(3,5-difluorophenyl)ethyl-[4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]-[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-6-methylpyrimidin-2-yl]amino]ethyl]phenol has a molecular weight of 915.58 g/mol, XLogP of 9.06, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-[[4-[3-[[2-(3,5-difluorophenyl)ethyl-[4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]-[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-6-methylpyrimidin-2-yl]amino]ethyl]phenol is sourced from PubChem (CID 139292879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).