4-[[3-[2-[[[3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]-piperazin-1-ylmethyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carboxylic acid

C47H50F2N10O3 — CID 139292768

IUPAC4-[[3-[2-[[[3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]-piperazin-1-ylmethyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carboxylic acid
SMILESO=C(O)C1CN(Cc2cccc(-c3ccnc(N(CCc4ccc(O)cc4)C(c4cccc(-c5ccnc(NCCc6cc(F)cc(F)c6)n5)c4)N4CCNCC4)n3)c2)CCN1
InChIInChI=1S/C47H50F2N10O3/c48-38-26-33(27-39(49)29-38)11-15-52-46-53-16-12-41(55-46)36-5-2-6-37(28-36)44(58-23-18-50-19-24-58)59(21-14-32-7-9-40(60)10-8-32)47-54-17-13-42(56-47)35-4-1-3-34(25-35)30-57-22-20-51-43(31-57)45(61)62/h1-10,12-13,16-17,25-29,43-44,50-51,60H,11,14-15,18-24,30-31H2,(H,61,62)(H,52,53,55)
InChIKeyCFRJJUYXIPDXLB-UHFFFAOYSA-N
MW840.98 g/mol
LogP5.75
Rot. Bonds16

About 4-[[3-[2-[[[3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]-piperazin-1-ylmethyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carboxylic acid

4-[[3-[2-[[[3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]-piperazin-1-ylmethyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carboxylic acid (PubChem CID 139292768) has the molecular formula C47H50F2N10O3 and a molecular weight of 840.98 g/mol. Its IUPAC name is 4-[[3-[2-[[[3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]-piperazin-1-ylmethyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name4-[[3-[2-[[[3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]-piperazin-1-ylmethyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carboxylic acid
PubChem CID139292768
Molecular FormulaC47H50F2N10O3
Molecular Weight840.98 g/mol
Exact Mass840.40
IUPAC Name4-[[3-[2-[[[3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]-piperazin-1-ylmethyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carboxylic acid
SMILESO=C(O)C1CN(Cc2cccc(-c3ccnc(N(CCc4ccc(O)cc4)C(c4cccc(-c5ccnc(NCCc6cc(F)cc(F)c6)n5)c4)N4CCNCC4)n3)c2)CCN1
InChIInChI=1S/C47H50F2N10O3/c48-38-26-33(27-39(49)29-38)11-15-52-46-53-16-12-41(55-46)36-5-2-6-37(28-36)44(58-23-18-50-19-24-58)59(21-14-32-7-9-40(60)10-8-32)47-54-17-13-42(56-47)35-4-1-3-34(25-35)30-57-22-20-51-43(31-57)45(61)62/h1-10,12-13,16-17,25-29,43-44,50-51,60H,11,14-15,18-24,30-31H2,(H,61,62)(H,52,53,55)
InChIKeyCFRJJUYXIPDXLB-UHFFFAOYSA-N
XLogP5.75
TPSA154.90 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.98
LogP ≤ 55.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 4-[[3-[2-[[[3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]-piperazin-1-ylmethyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-[[[3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]-piperazin-1-ylmethyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carboxylic acid?
The IUPAC name of 4-[[3-[2-[[[3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]-piperazin-1-ylmethyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carboxylic acid (CID 139292768) is 4-[[3-[2-[[[3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]-piperazin-1-ylmethyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carboxylic acid.
What is the SMILES notation for 4-[[3-[2-[[[3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]-piperazin-1-ylmethyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carboxylic acid?
The canonical SMILES for 4-[[3-[2-[[[3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]-piperazin-1-ylmethyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carboxylic acid is O=C(O)C1CN(Cc2cccc(-c3ccnc(N(CCc4ccc(O)cc4)C(c4cccc(-c5ccnc(NCCc6cc(F)cc(F)c6)n5)c4)N4CCNCC4)n3)c2)CCN1.
What is the InChIKey of 4-[[3-[2-[[[3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]-piperazin-1-ylmethyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carboxylic acid?
The InChIKey is CFRJJUYXIPDXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H50F2N10O3/c48-38-26-33(27-39(49)29-38)11-15-52-46-53-16-12-41(55-46)36-5-2-6-37(28-36)44(58-23-18-50-19-24-58)59(21-14-32-7-9-40(60)10-8-32)47-54-17-13-42(56-47)35-4-1-3-34(25-35)30-57-22-20-51-43(31-57)45(61)62/h1-10,12-13,16-17,25-29,43-44,50-51,60H,11,14-15,18-24,30-31H2,(H,61,62)(H,52,53,55).
What are the key properties of 4-[[3-[2-[[[3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]-piperazin-1-ylmethyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carboxylic acid?
4-[[3-[2-[[[3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]-piperazin-1-ylmethyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carboxylic acid has a molecular weight of 840.98 g/mol, XLogP of 5.75, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-[[[3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]-piperazin-1-ylmethyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 139292768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).