N-[3-[[4-[4-(4-quinolin-8-ylpyrazol-1-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide

C28H27N9O — CID 91576023

IUPACN-[3-[[4-[4-(4-quinolin-8-ylpyrazol-1-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2ncnc(N3CCC(n4cc(-c5cccc6cccnc56)cn4)CC3)n2)c1
InChIInChI=1S/C28H27N9O/c1-19(38)33-22-7-3-8-23(15-22)34-27-30-18-31-28(35-27)36-13-10-24(11-14-36)37-17-21(16-32-37)25-9-2-5-20-6-4-12-29-26(20)25/h2-9,12,15-18,24H,10-11,13-14H2,1H3,(H,33,38)(H,30,31,34,35)
InChIKeyKRCHAOCUFPLMKK-UHFFFAOYSA-N
MW505.59 g/mol
LogP4.83
Rot. Bonds6

About N-[3-[[4-[4-(4-quinolin-8-ylpyrazol-1-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide

N-[3-[[4-[4-(4-quinolin-8-ylpyrazol-1-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide (PubChem CID 91576023) has the molecular formula C28H27N9O and a molecular weight of 505.59 g/mol. Its IUPAC name is N-[3-[[4-[4-(4-quinolin-8-ylpyrazol-1-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[4-[4-(4-quinolin-8-ylpyrazol-1-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
PubChem CID91576023
Molecular FormulaC28H27N9O
Molecular Weight505.59 g/mol
Exact Mass505.23
IUPAC NameN-[3-[[4-[4-(4-quinolin-8-ylpyrazol-1-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2ncnc(N3CCC(n4cc(-c5cccc6cccnc56)cn4)CC3)n2)c1
InChIInChI=1S/C28H27N9O/c1-19(38)33-22-7-3-8-23(15-22)34-27-30-18-31-28(35-27)36-13-10-24(11-14-36)37-17-21(16-32-37)25-9-2-5-20-6-4-12-29-26(20)25/h2-9,12,15-18,24H,10-11,13-14H2,1H3,(H,33,38)(H,30,31,34,35)
InChIKeyKRCHAOCUFPLMKK-UHFFFAOYSA-N
XLogP4.83
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.59
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[3-[[4-[4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 90822030
N-[3-[[4-[4-(2-phenylphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 68518229
N-[3-[[4-[4-(4-chloroanilino)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
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ethyl 1-[4-(3-acetamidoanilino)-1,3,5-triazin-2-yl]piperidine-4-carboxylate
CID 68565223
N-[3-[[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 68522714
N-[3-[[4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 45139121
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CID 68567236
N-[3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 53362973
N-[3-[[4-[4-(3-phenylpropoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 45137476
N-[3-[[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 90946782
N-[3-[[4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 90704628
N-[3-[[4-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[4-(4-quinolin-8-ylpyrazol-1-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide?
The IUPAC name of N-[3-[[4-[4-(4-quinolin-8-ylpyrazol-1-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide (CID 91576023) is N-[3-[[4-[4-(4-quinolin-8-ylpyrazol-1-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[3-[[4-[4-(4-quinolin-8-ylpyrazol-1-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[3-[[4-[4-(4-quinolin-8-ylpyrazol-1-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide is CC(=O)Nc1cccc(Nc2ncnc(N3CCC(n4cc(-c5cccc6cccnc56)cn4)CC3)n2)c1.
What is the InChIKey of N-[3-[[4-[4-(4-quinolin-8-ylpyrazol-1-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide?
The InChIKey is KRCHAOCUFPLMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N9O/c1-19(38)33-22-7-3-8-23(15-22)34-27-30-18-31-28(35-27)36-13-10-24(11-14-36)37-17-21(16-32-37)25-9-2-5-20-6-4-12-29-26(20)25/h2-9,12,15-18,24H,10-11,13-14H2,1H3,(H,33,38)(H,30,31,34,35).
What are the key properties of N-[3-[[4-[4-(4-quinolin-8-ylpyrazol-1-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide?
N-[3-[[4-[4-(4-quinolin-8-ylpyrazol-1-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide has a molecular weight of 505.59 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[4-(4-quinolin-8-ylpyrazol-1-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 91576023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).