5-[4-(1-cyclopropyl-4-methylpiperidin-4-yl)anilino]-3-[(2R,3R)-3-(dimethylcarbamoylamino)-2-methylpiperidin-1-yl]-1,2,4-triazine-6-carboxamide

C28H41N9O2 — CID 153016896

IUPAC5-[4-(1-cyclopropyl-4-methylpiperidin-4-yl)anilino]-3-[(2R,3R)-3-(dimethylcarbamoylamino)-2-methylpiperidin-1-yl]-1,2,4-triazine-6-carboxamide
SMILESC[C@@H]1[C@H](NC(=O)N(C)C)CCCN1c1nnc(C(N)=O)c(Nc2ccc(C3(C)CCN(C4CC4)CC3)cc2)n1
InChIInChI=1S/C28H41N9O2/c1-18-22(31-27(39)35(3)4)6-5-15-37(18)26-32-25(23(24(29)38)33-34-26)30-20-9-7-19(8-10-20)28(2)13-16-36(17-14-28)21-11-12-21/h7-10,18,21-22H,5-6,11-17H2,1-4H3,(H2,29,38)(H,31,39)(H,30,32,34)/t18-,22-/m1/s1
InChIKeyVBDUEFMZCNITTO-XMSQKQJNSA-N
MW535.70 g/mol
LogP2.86
Rot. Bonds7

About 5-[4-(1-cyclopropyl-4-methylpiperidin-4-yl)anilino]-3-[(2R,3R)-3-(dimethylcarbamoylamino)-2-methylpiperidin-1-yl]-1,2,4-triazine-6-carboxamide

5-[4-(1-cyclopropyl-4-methylpiperidin-4-yl)anilino]-3-[(2R,3R)-3-(dimethylcarbamoylamino)-2-methylpiperidin-1-yl]-1,2,4-triazine-6-carboxamide (PubChem CID 153016896) has the molecular formula C28H41N9O2 and a molecular weight of 535.70 g/mol. Its IUPAC name is 5-[4-(1-cyclopropyl-4-methylpiperidin-4-yl)anilino]-3-[(2R,3R)-3-(dimethylcarbamoylamino)-2-methylpiperidin-1-yl]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name5-[4-(1-cyclopropyl-4-methylpiperidin-4-yl)anilino]-3-[(2R,3R)-3-(dimethylcarbamoylamino)-2-methylpiperidin-1-yl]-1,2,4-triazine-6-carboxamide
PubChem CID153016896
Molecular FormulaC28H41N9O2
Molecular Weight535.70 g/mol
Exact Mass535.34
IUPAC Name5-[4-(1-cyclopropyl-4-methylpiperidin-4-yl)anilino]-3-[(2R,3R)-3-(dimethylcarbamoylamino)-2-methylpiperidin-1-yl]-1,2,4-triazine-6-carboxamide
SMILESC[C@@H]1[C@H](NC(=O)N(C)C)CCCN1c1nnc(C(N)=O)c(Nc2ccc(C3(C)CCN(C4CC4)CC3)cc2)n1
InChIInChI=1S/C28H41N9O2/c1-18-22(31-27(39)35(3)4)6-5-15-37(18)26-32-25(23(24(29)38)33-34-26)30-20-9-7-19(8-10-20)28(2)13-16-36(17-14-28)21-11-12-21/h7-10,18,21-22H,5-6,11-17H2,1-4H3,(H2,29,38)(H,31,39)(H,30,32,34)/t18-,22-/m1/s1
InChIKeyVBDUEFMZCNITTO-XMSQKQJNSA-N
XLogP2.86
TPSA132.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.70
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[4-(1-cyclopropyl-4-methylpiperidin-4-yl)anilino]-3-[(2R,3R)-3-(dimethylcarbamoylamino)-2-methylpiperidin-1-yl]-1,2,4-triazine-6-carboxamide with MolForge

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Related Compounds

3-[4-(1-cyclobutylpiperidin-4-yl)anilino]-5-[3-(dimethylcarbamoylamino)-2-methylpiperidin-1-yl]pyrazine-2-carboxamide
CID 123227868
3-[4-(1-cyclopentyl-4-methylpiperidin-4-yl)anilino]-5-[(2R,3S)-3-[2-(dimethylamino)-2-oxoethyl]-2-methylpiperidin-1-yl]pyrazine-2-carboxamide
CID 158937659
3-[4-(1-cyclopropyl-4-methylpiperidin-4-yl)anilino]-5-[(2R,3S)-2-methyl-3-(2-oxobut-3-enyl)piperidin-1-yl]pyrazine-2-carboxamide
CID 161282737
5-[4-(1-cyclopentylpiperidin-4-yl)anilino]-3-[(2R,3R)-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylpiperidin-1-yl]-1,2,4-triazine-6-carboxamide
CID 148990731
1-[4-[[6-[(2R,3R)-3-(dimethylcarbamoylamino)-2-methylpiperidin-1-yl]pyrazin-2-yl]amino]phenyl]cyclopropane-1-carboxamide
CID 150272907
3-[(2R,3R)-3-[[6-(dimethylamino)pyridine-3-carbonyl]amino]-2-methylpiperidin-1-yl]-5-[(1-ethylpyrazol-4-yl)amino]-1,2,4-triazine-6-carboxamide
CID 140930412
5-[3-(dimethylcarbamoylamino)piperidin-1-yl]-3-[4-[1-(dimethylcarbamoyl)-4-methylpiperidin-4-yl]anilino]pyrazine-2-carboxamide
CID 118115193
4-(4-bromophenyl)-1-cyclopropyl-4-methylpiperidine;4-(4-bromophenyl)-4-methylpiperidine;2-[(2R,3S)-1-[5-cyano-6-[4-(1-cyclopropyl-4-methylpiperidin-4-yl)anilino]pyrazin-2-yl]-2-methylpiperidin-3-yl]-N,N-dimethylacetamide;4-(1-cyclopropyl-4-methylpiperidin-4-yl)aniline;3-[4-(1-cyclopropyl-4-methylpiperidin-4-yl)anilino]-5-[(2R,3S)-3-[2-(dimethylamino)-2-oxoethyl]-2-methylpiperidin-1-yl]pyrazine-2-carboxamide
CID 160920616
5-[4-(1,4-dimethylpiperidin-4-yl)anilino]-3-[[(1R,2R)-2-methyl-3-(prop-2-enoylamino)cyclopentyl]amino]-1,2,4-triazine-6-carboxamide
CID 158655260
3-[4-(1-cyclopropyl-4-methylpiperidin-4-yl)anilino]-5-piperidin-1-ylpyrazine-2-carboxamide;1-methylimidazolidin-2-one
CID 145201013
3-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide
CID 118114736
3-[(2R,3R)-1-[6-[4-(1-cyanocyclopropyl)anilino]pyrazin-2-yl]-2-methylpiperidin-3-yl]-1,1-dimethylurea
CID 151367924

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-cyclopropyl-4-methylpiperidin-4-yl)anilino]-3-[(2R,3R)-3-(dimethylcarbamoylamino)-2-methylpiperidin-1-yl]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 5-[4-(1-cyclopropyl-4-methylpiperidin-4-yl)anilino]-3-[(2R,3R)-3-(dimethylcarbamoylamino)-2-methylpiperidin-1-yl]-1,2,4-triazine-6-carboxamide (CID 153016896) is 5-[4-(1-cyclopropyl-4-methylpiperidin-4-yl)anilino]-3-[(2R,3R)-3-(dimethylcarbamoylamino)-2-methylpiperidin-1-yl]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 5-[4-(1-cyclopropyl-4-methylpiperidin-4-yl)anilino]-3-[(2R,3R)-3-(dimethylcarbamoylamino)-2-methylpiperidin-1-yl]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 5-[4-(1-cyclopropyl-4-methylpiperidin-4-yl)anilino]-3-[(2R,3R)-3-(dimethylcarbamoylamino)-2-methylpiperidin-1-yl]-1,2,4-triazine-6-carboxamide is C[C@@H]1[C@H](NC(=O)N(C)C)CCCN1c1nnc(C(N)=O)c(Nc2ccc(C3(C)CCN(C4CC4)CC3)cc2)n1.
What is the InChIKey of 5-[4-(1-cyclopropyl-4-methylpiperidin-4-yl)anilino]-3-[(2R,3R)-3-(dimethylcarbamoylamino)-2-methylpiperidin-1-yl]-1,2,4-triazine-6-carboxamide?
The InChIKey is VBDUEFMZCNITTO-XMSQKQJNSA-N. The full InChI is InChI=1S/C28H41N9O2/c1-18-22(31-27(39)35(3)4)6-5-15-37(18)26-32-25(23(24(29)38)33-34-26)30-20-9-7-19(8-10-20)28(2)13-16-36(17-14-28)21-11-12-21/h7-10,18,21-22H,5-6,11-17H2,1-4H3,(H2,29,38)(H,31,39)(H,30,32,34)/t18-,22-/m1/s1.
What are the key properties of 5-[4-(1-cyclopropyl-4-methylpiperidin-4-yl)anilino]-3-[(2R,3R)-3-(dimethylcarbamoylamino)-2-methylpiperidin-1-yl]-1,2,4-triazine-6-carboxamide?
5-[4-(1-cyclopropyl-4-methylpiperidin-4-yl)anilino]-3-[(2R,3R)-3-(dimethylcarbamoylamino)-2-methylpiperidin-1-yl]-1,2,4-triazine-6-carboxamide has a molecular weight of 535.70 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-cyclopropyl-4-methylpiperidin-4-yl)anilino]-3-[(2R,3R)-3-(dimethylcarbamoylamino)-2-methylpiperidin-1-yl]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 153016896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).