3-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]-5-[4-[hydroxy(morpholin-4-yl)methyl]anilino]-1,2,4-triazine-6-carboxamide

C24H32N8O4 — CID 138516251

IUPAC3-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]-5-[4-[hydroxy(morpholin-4-yl)methyl]anilino]-1,2,4-triazine-6-carboxamide
SMILESNC(=O)c1nnc(N[C@@H]2CCCN(C(=O)C3CC3)C2)nc1Nc1ccc(C(O)N2CCOCC2)cc1
InChIInChI=1S/C24H32N8O4/c25-20(33)19-21(26-17-7-5-16(6-8-17)22(34)31-10-12-36-13-11-31)28-24(30-29-19)27-18-2-1-9-32(14-18)23(35)15-3-4-15/h5-8,15,18,22,34H,1-4,9-14H2,(H2,25,33)(H2,26,27,28,30)/t18-,22?/m1/s1
InChIKeyYVSNDFFUZXNOBX-ZZWBGTBQSA-N
MW496.57 g/mol
LogP0.85
Rot. Bonds8

About 3-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]-5-[4-[hydroxy(morpholin-4-yl)methyl]anilino]-1,2,4-triazine-6-carboxamide

3-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]-5-[4-[hydroxy(morpholin-4-yl)methyl]anilino]-1,2,4-triazine-6-carboxamide (PubChem CID 138516251) has the molecular formula C24H32N8O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is 3-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]-5-[4-[hydroxy(morpholin-4-yl)methyl]anilino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name3-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]-5-[4-[hydroxy(morpholin-4-yl)methyl]anilino]-1,2,4-triazine-6-carboxamide
PubChem CID138516251
Molecular FormulaC24H32N8O4
Molecular Weight496.57 g/mol
Exact Mass496.25
IUPAC Name3-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]-5-[4-[hydroxy(morpholin-4-yl)methyl]anilino]-1,2,4-triazine-6-carboxamide
SMILESNC(=O)c1nnc(N[C@@H]2CCCN(C(=O)C3CC3)C2)nc1Nc1ccc(C(O)N2CCOCC2)cc1
InChIInChI=1S/C24H32N8O4/c25-20(33)19-21(26-17-7-5-16(6-8-17)22(34)31-10-12-36-13-11-31)28-24(30-29-19)27-18-2-1-9-32(14-18)23(35)15-3-4-15/h5-8,15,18,22,34H,1-4,9-14H2,(H2,25,33)(H2,26,27,28,30)/t18-,22?/m1/s1
InChIKeyYVSNDFFUZXNOBX-ZZWBGTBQSA-N
XLogP0.85
TPSA158.83 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 3-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]-5-[4-[hydroxy(morpholin-4-yl)methyl]anilino]-1,2,4-triazine-6-carboxamide with MolForge

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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
5-[4-(2-cyanopropan-2-yl)anilino]-3-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2,4-triazine-6-carboxamide
CID 135361308
tert-butyl 3-[[6-carbamoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]amino]pyrrolidine-1-carboxylate
CID 118115017
[4-[[6-carbamoyl-3-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2,4-triazin-5-yl]amino]phenyl]methyl-[(2S)-3,3-dimethylbutan-2-yl]carbamic acid
CID 135361338
[4-[[6-carbamoyl-3-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2,4-triazin-5-yl]amino]phenyl]methyl-(3,3-dimethylbutan-2-yl)carbamic acid
CID 135361341
5-(cyclobutylamino)-3-(4-pyrrolidin-1-ylanilino)-1,2,4-triazine-6-carboxamide
CID 76902551
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-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-3-[4-(morpholine-4-carbonyl)anilino]pyrazine-2-carboxamide
CID 118114761
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
3-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide
CID 118114736

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]-5-[4-[hydroxy(morpholin-4-yl)methyl]anilino]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 3-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]-5-[4-[hydroxy(morpholin-4-yl)methyl]anilino]-1,2,4-triazine-6-carboxamide (CID 138516251) is 3-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]-5-[4-[hydroxy(morpholin-4-yl)methyl]anilino]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 3-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]-5-[4-[hydroxy(morpholin-4-yl)methyl]anilino]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 3-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]-5-[4-[hydroxy(morpholin-4-yl)methyl]anilino]-1,2,4-triazine-6-carboxamide is NC(=O)c1nnc(N[C@@H]2CCCN(C(=O)C3CC3)C2)nc1Nc1ccc(C(O)N2CCOCC2)cc1.
What is the InChIKey of 3-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]-5-[4-[hydroxy(morpholin-4-yl)methyl]anilino]-1,2,4-triazine-6-carboxamide?
The InChIKey is YVSNDFFUZXNOBX-ZZWBGTBQSA-N. The full InChI is InChI=1S/C24H32N8O4/c25-20(33)19-21(26-17-7-5-16(6-8-17)22(34)31-10-12-36-13-11-31)28-24(30-29-19)27-18-2-1-9-32(14-18)23(35)15-3-4-15/h5-8,15,18,22,34H,1-4,9-14H2,(H2,25,33)(H2,26,27,28,30)/t18-,22?/m1/s1.
What are the key properties of 3-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]-5-[4-[hydroxy(morpholin-4-yl)methyl]anilino]-1,2,4-triazine-6-carboxamide?
3-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]-5-[4-[hydroxy(morpholin-4-yl)methyl]anilino]-1,2,4-triazine-6-carboxamide has a molecular weight of 496.57 g/mol, XLogP of 0.85, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]-5-[4-[hydroxy(morpholin-4-yl)methyl]anilino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 138516251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).