N-[2-[4-[4-amino-3-[(5-piperazin-1-ylpyrazine-2-carbonyl)amino]phenyl]anilino]-5-(furan-2-yl)phenyl]-5-piperazin-1-yl-1,3-thiazole-2-carboxamide

C39H39N11O3S — CID 134535417

IUPACN-[2-[4-[4-amino-3-[(5-piperazin-1-ylpyrazine-2-carbonyl)amino]phenyl]anilino]-5-(furan-2-yl)phenyl]-5-piperazin-1-yl-1,3-thiazole-2-carboxamide
SMILESNc1ccc(-c2ccc(Nc3ccc(-c4ccco4)cc3NC(=O)c3ncc(N4CCNCC4)s3)cc2)cc1NC(=O)c1cnc(N2CCNCC2)cn1
InChIInChI=1S/C39H39N11O3S/c40-29-9-5-26(20-31(29)47-37(51)33-22-44-35(23-43-33)49-15-11-41-12-16-49)25-3-7-28(8-4-25)46-30-10-6-27(34-2-1-19-53-34)21-32(30)48-38(52)39-45-24-36(54-39)50-17-13-42-14-18-50/h1-10,19-24,41-42,46H,11-18,40H2,(H,47,51)(H,48,52)
InChIKeyXRCGYGOYEJGHSE-UHFFFAOYSA-N
MW741.88 g/mol
LogP5.51
Rot. Bonds10

About N-[2-[4-[4-amino-3-[(5-piperazin-1-ylpyrazine-2-carbonyl)amino]phenyl]anilino]-5-(furan-2-yl)phenyl]-5-piperazin-1-yl-1,3-thiazole-2-carboxamide

N-[2-[4-[4-amino-3-[(5-piperazin-1-ylpyrazine-2-carbonyl)amino]phenyl]anilino]-5-(furan-2-yl)phenyl]-5-piperazin-1-yl-1,3-thiazole-2-carboxamide (PubChem CID 134535417) has the molecular formula C39H39N11O3S and a molecular weight of 741.88 g/mol. Its IUPAC name is N-[2-[4-[4-amino-3-[(5-piperazin-1-ylpyrazine-2-carbonyl)amino]phenyl]anilino]-5-(furan-2-yl)phenyl]-5-piperazin-1-yl-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[4-amino-3-[(5-piperazin-1-ylpyrazine-2-carbonyl)amino]phenyl]anilino]-5-(furan-2-yl)phenyl]-5-piperazin-1-yl-1,3-thiazole-2-carboxamide
PubChem CID134535417
Molecular FormulaC39H39N11O3S
Molecular Weight741.88 g/mol
Exact Mass741.30
IUPAC NameN-[2-[4-[4-amino-3-[(5-piperazin-1-ylpyrazine-2-carbonyl)amino]phenyl]anilino]-5-(furan-2-yl)phenyl]-5-piperazin-1-yl-1,3-thiazole-2-carboxamide
SMILESNc1ccc(-c2ccc(Nc3ccc(-c4ccco4)cc3NC(=O)c3ncc(N4CCNCC4)s3)cc2)cc1NC(=O)c1cnc(N2CCNCC2)cn1
InChIInChI=1S/C39H39N11O3S/c40-29-9-5-26(20-31(29)47-37(51)33-22-44-35(23-43-33)49-15-11-41-12-16-49)25-3-7-28(8-4-25)46-30-10-6-27(34-2-1-19-53-34)21-32(30)48-38(52)39-45-24-36(54-39)50-17-13-42-14-18-50/h1-10,19-24,41-42,46H,11-18,40H2,(H,47,51)(H,48,52)
InChIKeyXRCGYGOYEJGHSE-UHFFFAOYSA-N
XLogP5.51
TPSA178.60 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500741.88
LogP ≤ 55.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-amino-3-[(5-piperazin-1-ylpyrazine-2-carbonyl)amino]phenyl]anilino]-5-(furan-2-yl)phenyl]-5-piperazin-1-yl-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[2-[4-[4-amino-3-[(5-piperazin-1-ylpyrazine-2-carbonyl)amino]phenyl]anilino]-5-(furan-2-yl)phenyl]-5-piperazin-1-yl-1,3-thiazole-2-carboxamide (CID 134535417) is N-[2-[4-[4-amino-3-[(5-piperazin-1-ylpyrazine-2-carbonyl)amino]phenyl]anilino]-5-(furan-2-yl)phenyl]-5-piperazin-1-yl-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[2-[4-[4-amino-3-[(5-piperazin-1-ylpyrazine-2-carbonyl)amino]phenyl]anilino]-5-(furan-2-yl)phenyl]-5-piperazin-1-yl-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[2-[4-[4-amino-3-[(5-piperazin-1-ylpyrazine-2-carbonyl)amino]phenyl]anilino]-5-(furan-2-yl)phenyl]-5-piperazin-1-yl-1,3-thiazole-2-carboxamide is Nc1ccc(-c2ccc(Nc3ccc(-c4ccco4)cc3NC(=O)c3ncc(N4CCNCC4)s3)cc2)cc1NC(=O)c1cnc(N2CCNCC2)cn1.
What is the InChIKey of N-[2-[4-[4-amino-3-[(5-piperazin-1-ylpyrazine-2-carbonyl)amino]phenyl]anilino]-5-(furan-2-yl)phenyl]-5-piperazin-1-yl-1,3-thiazole-2-carboxamide?
The InChIKey is XRCGYGOYEJGHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N11O3S/c40-29-9-5-26(20-31(29)47-37(51)33-22-44-35(23-43-33)49-15-11-41-12-16-49)25-3-7-28(8-4-25)46-30-10-6-27(34-2-1-19-53-34)21-32(30)48-38(52)39-45-24-36(54-39)50-17-13-42-14-18-50/h1-10,19-24,41-42,46H,11-18,40H2,(H,47,51)(H,48,52).
What are the key properties of N-[2-[4-[4-amino-3-[(5-piperazin-1-ylpyrazine-2-carbonyl)amino]phenyl]anilino]-5-(furan-2-yl)phenyl]-5-piperazin-1-yl-1,3-thiazole-2-carboxamide?
N-[2-[4-[4-amino-3-[(5-piperazin-1-ylpyrazine-2-carbonyl)amino]phenyl]anilino]-5-(furan-2-yl)phenyl]-5-piperazin-1-yl-1,3-thiazole-2-carboxamide has a molecular weight of 741.88 g/mol, XLogP of 5.51, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[4-amino-3-[(5-piperazin-1-ylpyrazine-2-carbonyl)amino]phenyl]anilino]-5-(furan-2-yl)phenyl]-5-piperazin-1-yl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 134535417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).