N-[2-[4-[4-amino-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]phenyl]anilino]-5-(furan-2-yl)phenyl]-4-piperazin-1-yl-1,3-thiazole-2-carboxamide

C40H40N10O3S — CID 134535583

IUPACN-[2-[4-[4-amino-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]phenyl]anilino]-5-(furan-2-yl)phenyl]-4-piperazin-1-yl-1,3-thiazole-2-carboxamide
SMILESNc1ccc(-c2ccc(Nc3ccc(-c4ccco4)cc3NC(=O)c3nc(N4CCNCC4)cs3)cc2)cc1NC(=O)c1ccc(N2CCNCC2)nc1
InChIInChI=1S/C40H40N10O3S/c41-31-10-5-27(22-33(31)46-38(51)29-7-12-36(44-24-29)49-17-13-42-14-18-49)26-3-8-30(9-4-26)45-32-11-6-28(35-2-1-21-53-35)23-34(32)47-39(52)40-48-37(25-54-40)50-19-15-43-16-20-50/h1-12,21-25,42-43,45H,13-20,41H2,(H,46,51)(H,47,52)
InChIKeyAROKZSNCYHWLCS-UHFFFAOYSA-N
MW740.89 g/mol
LogP6.11
Rot. Bonds10

About N-[2-[4-[4-amino-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]phenyl]anilino]-5-(furan-2-yl)phenyl]-4-piperazin-1-yl-1,3-thiazole-2-carboxamide

N-[2-[4-[4-amino-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]phenyl]anilino]-5-(furan-2-yl)phenyl]-4-piperazin-1-yl-1,3-thiazole-2-carboxamide (PubChem CID 134535583) has the molecular formula C40H40N10O3S and a molecular weight of 740.89 g/mol. Its IUPAC name is N-[2-[4-[4-amino-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]phenyl]anilino]-5-(furan-2-yl)phenyl]-4-piperazin-1-yl-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[4-amino-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]phenyl]anilino]-5-(furan-2-yl)phenyl]-4-piperazin-1-yl-1,3-thiazole-2-carboxamide
PubChem CID134535583
Molecular FormulaC40H40N10O3S
Molecular Weight740.89 g/mol
Exact Mass740.30
IUPAC NameN-[2-[4-[4-amino-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]phenyl]anilino]-5-(furan-2-yl)phenyl]-4-piperazin-1-yl-1,3-thiazole-2-carboxamide
SMILESNc1ccc(-c2ccc(Nc3ccc(-c4ccco4)cc3NC(=O)c3nc(N4CCNCC4)cs3)cc2)cc1NC(=O)c1ccc(N2CCNCC2)nc1
InChIInChI=1S/C40H40N10O3S/c41-31-10-5-27(22-33(31)46-38(51)29-7-12-36(44-24-29)49-17-13-42-14-18-49)26-3-8-30(9-4-26)45-32-11-6-28(35-2-1-21-53-35)23-34(32)47-39(52)40-48-37(25-54-40)50-19-15-43-16-20-50/h1-12,21-25,42-43,45H,13-20,41H2,(H,46,51)(H,47,52)
InChIKeyAROKZSNCYHWLCS-UHFFFAOYSA-N
XLogP6.11
TPSA165.71 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500740.89
LogP ≤ 56.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]phenyl]anilino]-5-(furan-2-yl)phenyl]-4-piperazin-1-yl-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[2-[4-[4-amino-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]phenyl]anilino]-5-(furan-2-yl)phenyl]-4-piperazin-1-yl-1,3-thiazole-2-carboxamide (CID 134535583) is N-[2-[4-[4-amino-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]phenyl]anilino]-5-(furan-2-yl)phenyl]-4-piperazin-1-yl-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[2-[4-[4-amino-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]phenyl]anilino]-5-(furan-2-yl)phenyl]-4-piperazin-1-yl-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[2-[4-[4-amino-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]phenyl]anilino]-5-(furan-2-yl)phenyl]-4-piperazin-1-yl-1,3-thiazole-2-carboxamide is Nc1ccc(-c2ccc(Nc3ccc(-c4ccco4)cc3NC(=O)c3nc(N4CCNCC4)cs3)cc2)cc1NC(=O)c1ccc(N2CCNCC2)nc1.
What is the InChIKey of N-[2-[4-[4-amino-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]phenyl]anilino]-5-(furan-2-yl)phenyl]-4-piperazin-1-yl-1,3-thiazole-2-carboxamide?
The InChIKey is AROKZSNCYHWLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N10O3S/c41-31-10-5-27(22-33(31)46-38(51)29-7-12-36(44-24-29)49-17-13-42-14-18-49)26-3-8-30(9-4-26)45-32-11-6-28(35-2-1-21-53-35)23-34(32)47-39(52)40-48-37(25-54-40)50-19-15-43-16-20-50/h1-12,21-25,42-43,45H,13-20,41H2,(H,46,51)(H,47,52).
What are the key properties of N-[2-[4-[4-amino-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]phenyl]anilino]-5-(furan-2-yl)phenyl]-4-piperazin-1-yl-1,3-thiazole-2-carboxamide?
N-[2-[4-[4-amino-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]phenyl]anilino]-5-(furan-2-yl)phenyl]-4-piperazin-1-yl-1,3-thiazole-2-carboxamide has a molecular weight of 740.89 g/mol, XLogP of 6.11, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[4-amino-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]phenyl]anilino]-5-(furan-2-yl)phenyl]-4-piperazin-1-yl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 134535583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).