2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboxamide

C17H21N7O2S — CID 144808737

IUPAC2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboxamide
SMILESC=CC(=O)N1CCCC(Nc2nc(Nc3cc(C)ns3)ncc2C(N)=O)C1
InChIInChI=1S/C17H21N7O2S/c1-3-14(25)24-6-4-5-11(9-24)20-16-12(15(18)26)8-19-17(22-16)21-13-7-10(2)23-27-13/h3,7-8,11H,1,4-6,9H2,2H3,(H2,18,26)(H2,19,20,21,22)
InChIKeyBOYDNGXWSAQUCT-UHFFFAOYSA-N
MW387.47 g/mol
LogP1.67
Rot. Bonds6

About 2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboxamide

2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboxamide (PubChem CID 144808737) has the molecular formula C17H21N7O2S and a molecular weight of 387.47 g/mol. Its IUPAC name is 2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboxamide
PubChem CID144808737
Molecular FormulaC17H21N7O2S
Molecular Weight387.47 g/mol
Exact Mass387.15
IUPAC Name2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboxamide
SMILESC=CC(=O)N1CCCC(Nc2nc(Nc3cc(C)ns3)ncc2C(N)=O)C1
InChIInChI=1S/C17H21N7O2S/c1-3-14(25)24-6-4-5-11(9-24)20-16-12(15(18)26)8-19-17(22-16)21-13-7-10(2)23-27-13/h3,7-8,11H,1,4-6,9H2,2H3,(H2,18,26)(H2,19,20,21,22)
InChIKeyBOYDNGXWSAQUCT-UHFFFAOYSA-N
XLogP1.67
TPSA126.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(3R)-3-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 122470533
4-amino-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidine-5-carboxamide;pyrrolidine
CID 144808747
1-[(3R)-3-[[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one
CID 155161256
ethane;1-[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one
CID 145095603
2-[(1-amino-1-oxobutan-2-yl)amino]-4-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidine-5-carboxamide
CID 78119074
1-[(3R)-3-[[2-[(3-methyl-1,2-oxazol-5-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 122470526
4-(cyclopropylamino)-2-[4-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)anilino]pyrimidine-5-carboxamide
CID 163617190
4-[(4-methoxy-6-methylpyrimidin-5-yl)amino]-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide
CID 155126828
2-(cyclohexylamino)-4-(cyclopentylamino)pyrimidine-5-carboxamide
CID 71237540
1-[(3R)-3-[[2-[(1-methylpyrazol-4-yl)amino]thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 122470505
(3R)-3-[4-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid
CID 175053268
4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide
CID 155139095

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboxamide (CID 144808737) is 2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboxamide is C=CC(=O)N1CCCC(Nc2nc(Nc3cc(C)ns3)ncc2C(N)=O)C1.
What is the InChIKey of 2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is BOYDNGXWSAQUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O2S/c1-3-14(25)24-6-4-5-11(9-24)20-16-12(15(18)26)8-19-17(22-16)21-13-7-10(2)23-27-13/h3,7-8,11H,1,4-6,9H2,2H3,(H2,18,26)(H2,19,20,21,22).
What are the key properties of 2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboxamide?
2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 387.47 g/mol, XLogP of 1.67, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 144808737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).