tert-butyl 3-[[6-carbamoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]amino]pyrrolidine-1-carboxylate

C24H32N8O5 — CID 118115017

IUPACtert-butyl 3-[[6-carbamoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2nnc(C(N)=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)C1
InChIInChI=1S/C24H32N8O5/c1-24(2,3)37-23(35)32-9-8-17(14-32)27-22-28-20(18(19(25)33)29-30-22)26-16-6-4-15(5-7-16)21(34)31-10-12-36-13-11-31/h4-7,17H,8-14H2,1-3H3,(H2,25,33)(H2,26,27,28,30)
InChIKeyPFFQWAQHUUEWGR-UHFFFAOYSA-N
MW512.57 g/mol
LogP1.61
Rot. Bonds6

About tert-butyl 3-[[6-carbamoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]amino]pyrrolidine-1-carboxylate

tert-butyl 3-[[6-carbamoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 118115017) has the molecular formula C24H32N8O5 and a molecular weight of 512.57 g/mol. Its IUPAC name is tert-butyl 3-[[6-carbamoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[6-carbamoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]amino]pyrrolidine-1-carboxylate
PubChem CID118115017
Molecular FormulaC24H32N8O5
Molecular Weight512.57 g/mol
Exact Mass512.25
IUPAC Nametert-butyl 3-[[6-carbamoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2nnc(C(N)=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)C1
InChIInChI=1S/C24H32N8O5/c1-24(2,3)37-23(35)32-9-8-17(14-32)27-22-28-20(18(19(25)33)29-30-22)26-16-6-4-15(5-7-16)21(34)31-10-12-36-13-11-31/h4-7,17H,8-14H2,1-3H3,(H2,25,33)(H2,26,27,28,30)
InChIKeyPFFQWAQHUUEWGR-UHFFFAOYSA-N
XLogP1.61
TPSA164.90 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 3-[[6-carbamoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]amino]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[(3R)-1-but-2-ynoylpyrrolidin-3-yl]amino]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide
CID 118114692
3-[3-(4-methoxyanilino)piperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide
CID 118143269
5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-[4-(trifluoromethyl)anilino]piperidin-1-yl]-1,2,4-triazine-6-carboxamide
CID 118143113
5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-(4-propoxyanilino)piperidin-1-yl]-1,2,4-triazine-6-carboxamide
CID 118143200
5-[4-(morpholine-4-carbonyl)anilino]-3-piperidin-1-yl-1,2,4-triazine-6-carboxamide;1-prop-1-en-2-ylpiperidine-4-carboxamide
CID 144858006
3-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]-5-[4-[hydroxy(morpholin-4-yl)methyl]anilino]-1,2,4-triazine-6-carboxamide
CID 138516251
3-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide
CID 118114736
5-[4-(2-cyanopropan-2-yl)anilino]-3-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2,4-triazine-6-carboxamide
CID 135361308
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
tert-butyl 3-(4-methoxyanilino)pyrrolidine-1-carboxylate
CID 11150503
3-[(3R)-3-aminopiperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide;3-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide
CID 159456829
tert-butyl N-[1-[5-cyano-4-[4-(morpholine-4-carbonyl)anilino]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
CID 123297321

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-carbamoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[6-carbamoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]amino]pyrrolidine-1-carboxylate (CID 118115017) is tert-butyl 3-[[6-carbamoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[6-carbamoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[6-carbamoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2nnc(C(N)=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)C1.
What is the InChIKey of tert-butyl 3-[[6-carbamoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is PFFQWAQHUUEWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N8O5/c1-24(2,3)37-23(35)32-9-8-17(14-32)27-22-28-20(18(19(25)33)29-30-22)26-16-6-4-15(5-7-16)21(34)31-10-12-36-13-11-31/h4-7,17H,8-14H2,1-3H3,(H2,25,33)(H2,26,27,28,30).
What are the key properties of tert-butyl 3-[[6-carbamoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[[6-carbamoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 512.57 g/mol, XLogP of 1.61, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[6-carbamoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118115017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).