3-[[(3R)-1-but-2-ynoylpyrrolidin-3-yl]amino]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide

C23H26N8O4 — CID 118114692

IUPAC3-[[(3R)-1-but-2-ynoylpyrrolidin-3-yl]amino]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide
SMILESCC#CC(=O)N1CC[C@@H](Nc2nnc(C(N)=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)C1
InChIInChI=1S/C23H26N8O4/c1-2-3-18(32)31-9-8-17(14-31)26-23-27-21(19(20(24)33)28-29-23)25-16-6-4-15(5-7-16)22(34)30-10-12-35-13-11-30/h4-7,17H,8-14H2,1H3,(H2,24,33)(H2,25,26,27,29)/t17-/m1/s1
InChIKeyPGOUMVSFSMZEQT-QGZVFWFLSA-N
MW478.51 g/mol
LogP0.22
Rot. Bonds6

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

3-[[(3R)-1-but-2-ynoylpyrrolidin-3-yl]amino]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide (PubChem CID 118114692) has the molecular formula C23H26N8O4 and a molecular weight of 478.51 g/mol. Its IUPAC name is 3-[[(3R)-1-but-2-ynoylpyrrolidin-3-yl]amino]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name3-[[(3R)-1-but-2-ynoylpyrrolidin-3-yl]amino]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide
PubChem CID118114692
Molecular FormulaC23H26N8O4
Molecular Weight478.51 g/mol
Exact Mass478.21
IUPAC Name3-[[(3R)-1-but-2-ynoylpyrrolidin-3-yl]amino]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide
SMILESCC#CC(=O)N1CC[C@@H](Nc2nnc(C(N)=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)C1
InChIInChI=1S/C23H26N8O4/c1-2-3-18(32)31-9-8-17(14-31)26-23-27-21(19(20(24)33)28-29-23)25-16-6-4-15(5-7-16)22(34)30-10-12-35-13-11-30/h4-7,17H,8-14H2,1H3,(H2,24,33)(H2,25,26,27,29)/t17-/m1/s1
InChIKeyPGOUMVSFSMZEQT-QGZVFWFLSA-N
XLogP0.22
TPSA155.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[[(3R)-1-but-2-ynoylpyrrolidin-3-yl]amino]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-1-but-2-ynoylpyrrolidin-3-yl]amino]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 3-[[(3R)-1-but-2-ynoylpyrrolidin-3-yl]amino]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide (CID 118114692) is 3-[[(3R)-1-but-2-ynoylpyrrolidin-3-yl]amino]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 3-[[(3R)-1-but-2-ynoylpyrrolidin-3-yl]amino]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 3-[[(3R)-1-but-2-ynoylpyrrolidin-3-yl]amino]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide is CC#CC(=O)N1CC[C@@H](Nc2nnc(C(N)=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)C1.
What is the InChIKey of 3-[[(3R)-1-but-2-ynoylpyrrolidin-3-yl]amino]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide?
The InChIKey is PGOUMVSFSMZEQT-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H26N8O4/c1-2-3-18(32)31-9-8-17(14-31)26-23-27-21(19(20(24)33)28-29-23)25-16-6-4-15(5-7-16)22(34)30-10-12-35-13-11-30/h4-7,17H,8-14H2,1H3,(H2,24,33)(H2,25,26,27,29)/t17-/m1/s1.
What are the key properties of 3-[[(3R)-1-but-2-ynoylpyrrolidin-3-yl]amino]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide?
3-[[(3R)-1-but-2-ynoylpyrrolidin-3-yl]amino]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide has a molecular weight of 478.51 g/mol, XLogP of 0.22, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-1-but-2-ynoylpyrrolidin-3-yl]amino]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 118114692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).