N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide

C23H26N8O2S — CID 165152632

IUPACN-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide
SMILESC=CC(=O)N1CCCC1C(=O)NCCNc1cc(Nc2ncc(-c3ccncc3)s2)nc(C)n1
InChIInChI=1S/C23H26N8O2S/c1-3-21(32)31-12-4-5-17(31)22(33)26-11-10-25-19-13-20(29-15(2)28-19)30-23-27-14-18(34-23)16-6-8-24-9-7-16/h3,6-9,13-14,17H,1,4-5,10-12H2,2H3,(H,26,33)(H2,25,27,28,29,30)
InChIKeyPQAGFCAFJHDECO-UHFFFAOYSA-N
MW478.58 g/mol
LogP2.75
Rot. Bonds9

About N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide

N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide (PubChem CID 165152632) has the molecular formula C23H26N8O2S and a molecular weight of 478.58 g/mol. Its IUPAC name is N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide
PubChem CID165152632
Molecular FormulaC23H26N8O2S
Molecular Weight478.58 g/mol
Exact Mass478.19
IUPAC NameN-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide
SMILESC=CC(=O)N1CCCC1C(=O)NCCNc1cc(Nc2ncc(-c3ccncc3)s2)nc(C)n1
InChIInChI=1S/C23H26N8O2S/c1-3-21(32)31-12-4-5-17(31)22(33)26-11-10-25-19-13-20(29-15(2)28-19)30-23-27-14-18(34-23)16-6-8-24-9-7-16/h3,6-9,13-14,17H,1,4-5,10-12H2,2H3,(H,26,33)(H2,25,27,28,29,30)
InChIKeyPQAGFCAFJHDECO-UHFFFAOYSA-N
XLogP2.75
TPSA125.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide with MolForge

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Related Compounds

5-(2-{[4-(4-acetylpiperazin-1-yl)pyridin-2-yl]amino}-1,3-thiazol-5-yl)-N-(2-aminoethyl)nicotinamide
CID 15979751
N-(2-aminoethyl)-5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxamide
CID 15979870
N-(2-aminoethyl)-5-[2-[(3-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxamide
CID 57867446
Pyrimidine-4-carboxamide, 37
CID 11404621
N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide
CID 162648381
N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide
CID 162662281
(2S)-1-N-[5-[2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 59293648
(2S)-1-N-[4-methyl-5-[2-(1-methylcyclopropyl)pyrimidin-4-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 59293676
(2S)-1-N-[4-methyl-5-(2-propan-2-ylpyrimidin-4-yl)-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 59293715
(2S)-1-N-[5-(2-cyclobutylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 59293763
(2S)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 71682651
2-amino-N-[(3-methyl-2-pyridinyl)methyl]-6-(4-methyl-1,3-thiazol-2-yl)pyrimidine-4-carboxamide
CID 46225677

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide?
The IUPAC name of N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide (CID 165152632) is N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide is C=CC(=O)N1CCCC1C(=O)NCCNc1cc(Nc2ncc(-c3ccncc3)s2)nc(C)n1.
What is the InChIKey of N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide?
The InChIKey is PQAGFCAFJHDECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O2S/c1-3-21(32)31-12-4-5-17(31)22(33)26-11-10-25-19-13-20(29-15(2)28-19)30-23-27-14-18(34-23)16-6-8-24-9-7-16/h3,6-9,13-14,17H,1,4-5,10-12H2,2H3,(H,26,33)(H2,25,27,28,29,30).
What are the key properties of N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide?
N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide has a molecular weight of 478.58 g/mol, XLogP of 2.75, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide is sourced from PubChem (CID 165152632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).