N-(2,6-dimethylphenyl)-2-[[2-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

C24H27N7O2S — CID 130297214

IUPACN-(2,6-dimethylphenyl)-2-[[2-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](Nc2nccc(Nc3ncc(C(=O)Nc4c(C)cccc4C)s3)n2)C1
InChIInChI=1S/C24H27N7O2S/c1-4-20(32)31-12-6-9-17(14-31)27-23-25-11-10-19(28-23)29-24-26-13-18(34-24)22(33)30-21-15(2)7-5-8-16(21)3/h4-5,7-8,10-11,13,17H,1,6,9,12,14H2,2-3H3,(H,30,33)(H2,25,26,27,28,29)/t17-/m1/s1
InChIKeyQDGTXHCHKQBECZ-QGZVFWFLSA-N
MW477.59 g/mol
LogP4.13
Rot. Bonds7

About N-(2,6-dimethylphenyl)-2-[[2-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

N-(2,6-dimethylphenyl)-2-[[2-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 130297214) has the molecular formula C24H27N7O2S and a molecular weight of 477.59 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[[2-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[[2-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
PubChem CID130297214
Molecular FormulaC24H27N7O2S
Molecular Weight477.59 g/mol
Exact Mass477.19
IUPAC NameN-(2,6-dimethylphenyl)-2-[[2-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](Nc2nccc(Nc3ncc(C(=O)Nc4c(C)cccc4C)s3)n2)C1
InChIInChI=1S/C24H27N7O2S/c1-4-20(32)31-12-6-9-17(14-31)27-23-25-11-10-19(28-23)29-24-26-13-18(34-24)22(33)30-21-15(2)7-5-8-16(21)3/h4-5,7-8,10-11,13,17H,1,6,9,12,14H2,2-3H3,(H,30,33)(H2,25,26,27,28,29)/t17-/m1/s1
InChIKeyQDGTXHCHKQBECZ-QGZVFWFLSA-N
XLogP4.13
TPSA112.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.13
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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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[[2-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[[2-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 130297214) is N-(2,6-dimethylphenyl)-2-[[2-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[[2-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[[2-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is C=CC(=O)N1CCC[C@@H](Nc2nccc(Nc3ncc(C(=O)Nc4c(C)cccc4C)s3)n2)C1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[[2-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The InChIKey is QDGTXHCHKQBECZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H27N7O2S/c1-4-20(32)31-12-6-9-17(14-31)27-23-25-11-10-19(28-23)29-24-26-13-18(34-24)22(33)30-21-15(2)7-5-8-16(21)3/h4-5,7-8,10-11,13,17H,1,6,9,12,14H2,2-3H3,(H,30,33)(H2,25,26,27,28,29)/t17-/m1/s1.
What are the key properties of N-(2,6-dimethylphenyl)-2-[[2-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
N-(2,6-dimethylphenyl)-2-[[2-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 477.59 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[[2-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 130297214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).