3-[3-[3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]-5-(4-piperidin-4-ylanilino)-1,2,4-triazine-6-carboxamide

C28H39N9O3 — CID 166452835

IUPAC3-[3-[3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]-5-(4-piperidin-4-ylanilino)-1,2,4-triazine-6-carboxamide
SMILESNC(=O)c1nnc(N2CCCC(N3CCN(C4CCOCC4)C3=O)C2)nc1Nc1ccc(C2CCNCC2)cc1
InChIInChI=1S/C28H39N9O3/c29-25(38)24-26(31-21-5-3-19(4-6-21)20-7-11-30-12-8-20)32-27(34-33-24)35-13-1-2-23(18-35)37-15-14-36(28(37)39)22-9-16-40-17-10-22/h3-6,20,22-23,30H,1-2,7-18H2,(H2,29,38)(H,31,32,34)
InChIKeyQEJZHHOQVLYCKP-UHFFFAOYSA-N
MW549.68 g/mol
LogP2.07
Rot. Bonds7

About 3-[3-[3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]-5-(4-piperidin-4-ylanilino)-1,2,4-triazine-6-carboxamide

3-[3-[3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]-5-(4-piperidin-4-ylanilino)-1,2,4-triazine-6-carboxamide (PubChem CID 166452835) has the molecular formula C28H39N9O3 and a molecular weight of 549.68 g/mol. Its IUPAC name is 3-[3-[3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]-5-(4-piperidin-4-ylanilino)-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name3-[3-[3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]-5-(4-piperidin-4-ylanilino)-1,2,4-triazine-6-carboxamide
PubChem CID166452835
Molecular FormulaC28H39N9O3
Molecular Weight549.68 g/mol
Exact Mass549.32
IUPAC Name3-[3-[3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]-5-(4-piperidin-4-ylanilino)-1,2,4-triazine-6-carboxamide
SMILESNC(=O)c1nnc(N2CCCC(N3CCN(C4CCOCC4)C3=O)C2)nc1Nc1ccc(C2CCNCC2)cc1
InChIInChI=1S/C28H39N9O3/c29-25(38)24-26(31-21-5-3-19(4-6-21)20-7-11-30-12-8-20)32-27(34-33-24)35-13-1-2-23(18-35)37-15-14-36(28(37)39)22-9-16-40-17-10-22/h3-6,20,22-23,30H,1-2,7-18H2,(H2,29,38)(H,31,32,34)
InChIKeyQEJZHHOQVLYCKP-UHFFFAOYSA-N
XLogP2.07
TPSA141.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.68
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[3-[3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]-5-(4-piperidin-4-ylanilino)-1,2,4-triazine-6-carboxamide with MolForge

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Related Compounds

3-[3-[2-oxo-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]piperidin-1-yl]-5-(4-piperidin-4-ylanilino)-1,2,4-triazine-6-carboxamide
CID 166452612
5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-3-(4-piperidin-4-ylanilino)pyrazine-2-carboxamide
CID 118114824
3-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-5-[4-(4-oxopiperidin-1-yl)anilino]-1,2,4-triazine-6-carboxamide
CID 166452745
3-[4-(1-cyclobutylpiperidin-4-yl)anilino]-5-[(3R)-3-(3-cyclopropyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
CID 118114448
5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-3-[3-(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide
CID 167282439
5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-fluoropyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide
CID 166452610
5-[4-(1-formylpiperidin-4-yl)anilino]-3-[(3S)-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide
CID 153014316
5-[3-[3-(oxetan-3-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]-3-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazine-2-carboxamide
CID 166452701
3-[4-(3,9-diazaspiro[5.5]undecan-3-yl)anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
CID 146484926
3-[4-(4-methylpiperidin-4-yl)anilino]-5-[3-(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)piperidin-1-yl]pyrazine-2-carboxamide
CID 166452795
3-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide
CID 118114736
3-[(3R)-3-aminopiperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide;3-[(3R)-3-(cyclopentylamino)piperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide
CID 158254577

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]-5-(4-piperidin-4-ylanilino)-1,2,4-triazine-6-carboxamide?
The IUPAC name of 3-[3-[3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]-5-(4-piperidin-4-ylanilino)-1,2,4-triazine-6-carboxamide (CID 166452835) is 3-[3-[3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]-5-(4-piperidin-4-ylanilino)-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 3-[3-[3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]-5-(4-piperidin-4-ylanilino)-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 3-[3-[3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]-5-(4-piperidin-4-ylanilino)-1,2,4-triazine-6-carboxamide is NC(=O)c1nnc(N2CCCC(N3CCN(C4CCOCC4)C3=O)C2)nc1Nc1ccc(C2CCNCC2)cc1.
What is the InChIKey of 3-[3-[3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]-5-(4-piperidin-4-ylanilino)-1,2,4-triazine-6-carboxamide?
The InChIKey is QEJZHHOQVLYCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N9O3/c29-25(38)24-26(31-21-5-3-19(4-6-21)20-7-11-30-12-8-20)32-27(34-33-24)35-13-1-2-23(18-35)37-15-14-36(28(37)39)22-9-16-40-17-10-22/h3-6,20,22-23,30H,1-2,7-18H2,(H2,29,38)(H,31,32,34).
What are the key properties of 3-[3-[3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]-5-(4-piperidin-4-ylanilino)-1,2,4-triazine-6-carboxamide?
3-[3-[3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]-5-(4-piperidin-4-ylanilino)-1,2,4-triazine-6-carboxamide has a molecular weight of 549.68 g/mol, XLogP of 2.07, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]-5-(4-piperidin-4-ylanilino)-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 166452835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).