N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

C23H27N7O2S — CID 130297157

IUPACN-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCCC(=O)N1CC[C@H](Nc2nccc(Nc3ncc(C(=O)Nc4c(C)cccc4C)s3)n2)C1
InChIInChI=1S/C23H27N7O2S/c1-4-19(31)30-11-9-16(13-30)26-22-24-10-8-18(27-22)28-23-25-12-17(33-23)21(32)29-20-14(2)6-5-7-15(20)3/h5-8,10,12,16H,4,9,11,13H2,1-3H3,(H,29,32)(H2,24,25,26,27,28)/t16-/m0/s1
InChIKeyJDQKPUSACHGIHN-INIZCTEOSA-N
MW465.58 g/mol
LogP3.97
Rot. Bonds7

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

N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 130297157) has the molecular formula C23H27N7O2S and a molecular weight of 465.58 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
PubChem CID130297157
Molecular FormulaC23H27N7O2S
Molecular Weight465.58 g/mol
Exact Mass465.19
IUPAC NameN-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCCC(=O)N1CC[C@H](Nc2nccc(Nc3ncc(C(=O)Nc4c(C)cccc4C)s3)n2)C1
InChIInChI=1S/C23H27N7O2S/c1-4-19(31)30-11-9-16(13-30)26-22-24-10-8-18(27-22)28-23-25-12-17(33-23)21(32)29-20-14(2)6-5-7-15(20)3/h5-8,10,12,16H,4,9,11,13H2,1-3H3,(H,29,32)(H2,24,25,26,27,28)/t16-/m0/s1
InChIKeyJDQKPUSACHGIHN-INIZCTEOSA-N
XLogP3.97
TPSA112.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 130297157) is N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is CCC(=O)N1CC[C@H](Nc2nccc(Nc3ncc(C(=O)Nc4c(C)cccc4C)s3)n2)C1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The InChIKey is JDQKPUSACHGIHN-INIZCTEOSA-N. The full InChI is InChI=1S/C23H27N7O2S/c1-4-19(31)30-11-9-16(13-30)26-22-24-10-8-18(27-22)28-23-25-12-17(33-23)21(32)29-20-14(2)6-5-7-15(20)3/h5-8,10,12,16H,4,9,11,13H2,1-3H3,(H,29,32)(H2,24,25,26,27,28)/t16-/m0/s1.
What are the key properties of N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 465.58 g/mol, XLogP of 3.97, 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-[[(3S)-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 130297157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).