2,4-bis[4-[4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrole-2-carbonyl]piperazin-1-yl]pentan-3-one

C43H42Cl2F2N12O3 — CID 174454146

IUPAC2,4-bis[4-[4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrole-2-carbonyl]piperazin-1-yl]pentan-3-one
SMILESCC(C(=O)C(C)N1CCN(C(=O)c2cc(-c3nc(N)ncc3-c3cccc(Cl)c3F)c[nH]2)CC1)N1CCN(C(=O)c2cc(-c3nc(N)ncc3-c3cccc(Cl)c3F)c[nH]2)CC1
InChIInChI=1S/C43H42Cl2F2N12O3/c1-23(56-9-13-58(14-10-56)40(61)33-17-25(19-50-33)37-29(21-52-42(48)54-37)27-5-3-7-31(44)35(27)46)39(60)24(2)57-11-15-59(16-12-57)41(62)34-18-26(20-51-34)38-30(22-53-43(49)55-38)28-6-4-8-32(45)36(28)47/h3-8,17-24,50-51H,9-16H2,1-2H3,(H2,48,52,54)(H2,49,53,55)
InChIKeyXJQNVUWGEPLTBJ-UHFFFAOYSA-N
MW883.79 g/mol
LogP5.90
Rot. Bonds10

About 2,4-bis[4-[4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrole-2-carbonyl]piperazin-1-yl]pentan-3-one

2,4-bis[4-[4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrole-2-carbonyl]piperazin-1-yl]pentan-3-one (PubChem CID 174454146) has the molecular formula C43H42Cl2F2N12O3 and a molecular weight of 883.79 g/mol. Its IUPAC name is 2,4-bis[4-[4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrole-2-carbonyl]piperazin-1-yl]pentan-3-one.

Molecular Properties

Compound Name2,4-bis[4-[4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrole-2-carbonyl]piperazin-1-yl]pentan-3-one
PubChem CID174454146
Molecular FormulaC43H42Cl2F2N12O3
Molecular Weight883.79 g/mol
Exact Mass882.28
IUPAC Name2,4-bis[4-[4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrole-2-carbonyl]piperazin-1-yl]pentan-3-one
SMILESCC(C(=O)C(C)N1CCN(C(=O)c2cc(-c3nc(N)ncc3-c3cccc(Cl)c3F)c[nH]2)CC1)N1CCN(C(=O)c2cc(-c3nc(N)ncc3-c3cccc(Cl)c3F)c[nH]2)CC1
InChIInChI=1S/C43H42Cl2F2N12O3/c1-23(56-9-13-58(14-10-56)40(61)33-17-25(19-50-33)37-29(21-52-42(48)54-37)27-5-3-7-31(44)35(27)46)39(60)24(2)57-11-15-59(16-12-57)41(62)34-18-26(20-51-34)38-30(22-53-43(49)55-38)28-6-4-8-32(45)36(28)47/h3-8,17-24,50-51H,9-16H2,1-2H3,(H2,48,52,54)(H2,49,53,55)
InChIKeyXJQNVUWGEPLTBJ-UHFFFAOYSA-N
XLogP5.90
TPSA199.35 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.79
LogP ≤ 55.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[4-[4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrole-2-carbonyl]piperazin-1-yl]pentan-3-one?
The IUPAC name of 2,4-bis[4-[4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrole-2-carbonyl]piperazin-1-yl]pentan-3-one (CID 174454146) is 2,4-bis[4-[4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrole-2-carbonyl]piperazin-1-yl]pentan-3-one.
What is the SMILES notation for 2,4-bis[4-[4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrole-2-carbonyl]piperazin-1-yl]pentan-3-one?
The canonical SMILES for 2,4-bis[4-[4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrole-2-carbonyl]piperazin-1-yl]pentan-3-one is CC(C(=O)C(C)N1CCN(C(=O)c2cc(-c3nc(N)ncc3-c3cccc(Cl)c3F)c[nH]2)CC1)N1CCN(C(=O)c2cc(-c3nc(N)ncc3-c3cccc(Cl)c3F)c[nH]2)CC1.
What is the InChIKey of 2,4-bis[4-[4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrole-2-carbonyl]piperazin-1-yl]pentan-3-one?
The InChIKey is XJQNVUWGEPLTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42Cl2F2N12O3/c1-23(56-9-13-58(14-10-56)40(61)33-17-25(19-50-33)37-29(21-52-42(48)54-37)27-5-3-7-31(44)35(27)46)39(60)24(2)57-11-15-59(16-12-57)41(62)34-18-26(20-51-34)38-30(22-53-43(49)55-38)28-6-4-8-32(45)36(28)47/h3-8,17-24,50-51H,9-16H2,1-2H3,(H2,48,52,54)(H2,49,53,55).
What are the key properties of 2,4-bis[4-[4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrole-2-carbonyl]piperazin-1-yl]pentan-3-one?
2,4-bis[4-[4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrole-2-carbonyl]piperazin-1-yl]pentan-3-one has a molecular weight of 883.79 g/mol, XLogP of 5.90, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[4-[4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrole-2-carbonyl]piperazin-1-yl]pentan-3-one is sourced from PubChem (CID 174454146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).