3-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide

C23H31N9O4 — CID 118114736

IUPAC3-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide
SMILESCN(C)C(=O)N[C@@H]1CCCN(c2nnc(C(N)=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)C1
InChIInChI=1S/C23H31N9O4/c1-30(2)23(35)26-17-4-3-9-32(14-17)22-27-20(18(19(24)33)28-29-22)25-16-7-5-15(6-8-16)21(34)31-10-12-36-13-11-31/h5-8,17H,3-4,9-14H2,1-2H3,(H2,24,33)(H,26,35)(H,25,27,29)/t17-/m1/s1
InChIKeyNVKPTCAQJDUBOS-QGZVFWFLSA-N
MW497.56 g/mol
LogP0.43
Rot. Bonds6

About 3-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide

3-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide (PubChem CID 118114736) has the molecular formula C23H31N9O4 and a molecular weight of 497.56 g/mol. Its IUPAC name is 3-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name3-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide
PubChem CID118114736
Molecular FormulaC23H31N9O4
Molecular Weight497.56 g/mol
Exact Mass497.25
IUPAC Name3-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide
SMILESCN(C)C(=O)N[C@@H]1CCCN(c2nnc(C(N)=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)C1
InChIInChI=1S/C23H31N9O4/c1-30(2)23(35)26-17-4-3-9-32(14-17)22-27-20(18(19(24)33)28-29-22)25-16-7-5-15(6-8-16)21(34)31-10-12-36-13-11-31/h5-8,17H,3-4,9-14H2,1-2H3,(H2,24,33)(H,26,35)(H,25,27,29)/t17-/m1/s1
InChIKeyNVKPTCAQJDUBOS-QGZVFWFLSA-N
XLogP0.43
TPSA158.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 3-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide (CID 118114736) is 3-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 3-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 3-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide is CN(C)C(=O)N[C@@H]1CCCN(c2nnc(C(N)=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)C1.
What is the InChIKey of 3-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide?
The InChIKey is NVKPTCAQJDUBOS-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H31N9O4/c1-30(2)23(35)26-17-4-3-9-32(14-17)22-27-20(18(19(24)33)28-29-22)25-16-7-5-15(6-8-16)21(34)31-10-12-36-13-11-31/h5-8,17H,3-4,9-14H2,1-2H3,(H2,24,33)(H,26,35)(H,25,27,29)/t17-/m1/s1.
What are the key properties of 3-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide?
3-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide has a molecular weight of 497.56 g/mol, XLogP of 0.43, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 118114736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).