3-[2-[[4-[5-[[[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]-[2-(4-hydroxyphenyl)ethyl]amino]-[(2S)-2-methylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]phenol

C49H57FN10O2 — CID 139292577

IUPAC3-[2-[[4-[5-[[[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]-[2-(4-hydroxyphenyl)ethyl]amino]-[(2S)-2-methylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]phenol
SMILESCCN(Cc1cccc(-c2ccnc(N(CCc3ccc(O)cc3)C(c3ccc(F)c(-c4ccnc(NCCc5cccc(O)c5)n4)c3)N3CCNC[C@@H]3C)n2)c1)C1CCNC1
InChIInChI=1S/C49H57FN10O2/c1-3-58(40-17-21-51-32-40)33-37-7-4-8-38(28-37)45-18-24-55-49(57-45)60(26-20-35-10-13-41(61)14-11-35)47(59-27-25-52-31-34(59)2)39-12-15-44(50)43(30-39)46-19-23-54-48(56-46)53-22-16-36-6-5-9-42(62)29-36/h4-15,18-19,23-24,28-30,34,40,47,51-52,61-62H,3,16-17,20-22,25-27,31-33H2,1-2H3,(H,53,54,56)/t34-,40?,47?/m0/s1
InChIKeyGBNQAZICRFROAC-GLNKAPOPSA-N
MW837.06 g/mol
LogP7.03
Rot. Bonds17

About 3-[2-[[4-[5-[[[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]-[2-(4-hydroxyphenyl)ethyl]amino]-[(2S)-2-methylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]phenol

3-[2-[[4-[5-[[[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]-[2-(4-hydroxyphenyl)ethyl]amino]-[(2S)-2-methylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]phenol (PubChem CID 139292577) has the molecular formula C49H57FN10O2 and a molecular weight of 837.06 g/mol. Its IUPAC name is 3-[2-[[4-[5-[[[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]-[2-(4-hydroxyphenyl)ethyl]amino]-[(2S)-2-methylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name3-[2-[[4-[5-[[[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]-[2-(4-hydroxyphenyl)ethyl]amino]-[(2S)-2-methylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]phenol
PubChem CID139292577
Molecular FormulaC49H57FN10O2
Molecular Weight837.06 g/mol
Exact Mass836.46
IUPAC Name3-[2-[[4-[5-[[[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]-[2-(4-hydroxyphenyl)ethyl]amino]-[(2S)-2-methylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]phenol
SMILESCCN(Cc1cccc(-c2ccnc(N(CCc3ccc(O)cc3)C(c3ccc(F)c(-c4ccnc(NCCc5cccc(O)c5)n4)c3)N3CCNC[C@@H]3C)n2)c1)C1CCNC1
InChIInChI=1S/C49H57FN10O2/c1-3-58(40-17-21-51-32-40)33-37-7-4-8-38(28-37)45-18-24-55-49(57-45)60(26-20-35-10-13-41(61)14-11-35)47(59-27-25-52-31-34(59)2)39-12-15-44(50)43(30-39)46-19-23-54-48(56-46)53-22-16-36-6-5-9-42(62)29-36/h4-15,18-19,23-24,28-30,34,40,47,51-52,61-62H,3,16-17,20-22,25-27,31-33H2,1-2H3,(H,53,54,56)/t34-,40?,47?/m0/s1
InChIKeyGBNQAZICRFROAC-GLNKAPOPSA-N
XLogP7.03
TPSA137.83 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500837.06
LogP ≤ 57.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 3-[2-[[4-[5-[[[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]-[2-(4-hydroxyphenyl)ethyl]amino]-[(2S)-2-methylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-[5-[[[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]-[2-(4-hydroxyphenyl)ethyl]amino]-[(2S)-2-methylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The IUPAC name of 3-[2-[[4-[5-[[[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]-[2-(4-hydroxyphenyl)ethyl]amino]-[(2S)-2-methylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]phenol (CID 139292577) is 3-[2-[[4-[5-[[[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]-[2-(4-hydroxyphenyl)ethyl]amino]-[(2S)-2-methylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]phenol.
What is the SMILES notation for 3-[2-[[4-[5-[[[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]-[2-(4-hydroxyphenyl)ethyl]amino]-[(2S)-2-methylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The canonical SMILES for 3-[2-[[4-[5-[[[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]-[2-(4-hydroxyphenyl)ethyl]amino]-[(2S)-2-methylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]phenol is CCN(Cc1cccc(-c2ccnc(N(CCc3ccc(O)cc3)C(c3ccc(F)c(-c4ccnc(NCCc5cccc(O)c5)n4)c3)N3CCNC[C@@H]3C)n2)c1)C1CCNC1.
What is the InChIKey of 3-[2-[[4-[5-[[[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]-[2-(4-hydroxyphenyl)ethyl]amino]-[(2S)-2-methylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The InChIKey is GBNQAZICRFROAC-GLNKAPOPSA-N. The full InChI is InChI=1S/C49H57FN10O2/c1-3-58(40-17-21-51-32-40)33-37-7-4-8-38(28-37)45-18-24-55-49(57-45)60(26-20-35-10-13-41(61)14-11-35)47(59-27-25-52-31-34(59)2)39-12-15-44(50)43(30-39)46-19-23-54-48(56-46)53-22-16-36-6-5-9-42(62)29-36/h4-15,18-19,23-24,28-30,34,40,47,51-52,61-62H,3,16-17,20-22,25-27,31-33H2,1-2H3,(H,53,54,56)/t34-,40?,47?/m0/s1.
What are the key properties of 3-[2-[[4-[5-[[[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]-[2-(4-hydroxyphenyl)ethyl]amino]-[(2S)-2-methylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]phenol?
3-[2-[[4-[5-[[[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]-[2-(4-hydroxyphenyl)ethyl]amino]-[(2S)-2-methylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]phenol has a molecular weight of 837.06 g/mol, XLogP of 7.03, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-[5-[[[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]-[2-(4-hydroxyphenyl)ethyl]amino]-[(2S)-2-methylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]phenol is sourced from PubChem (CID 139292577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).