N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]formamide;1-pyrrolidin-1-ylprop-2-en-1-one

C23H28N8O2S — CID 155589610

IUPACN-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]formamide;1-pyrrolidin-1-ylprop-2-en-1-one
SMILESC=CC(=O)N1CCCC1.Cc1nc(NCCNC=O)cc(Nc2ncc(-c3ccncc3)s2)n1
InChIInChI=1S/C16H17N7OS.C7H11NO/c1-11-21-14(19-7-6-18-10-24)8-15(22-11)23-16-20-9-13(25-16)12-2-4-17-5-3-12;1-2-7(9)8-5-3-4-6-8/h2-5,8-10H,6-7H2,1H3,(H,18,24)(H2,19,20,21,22,23);2H,1,3-6H2
InChIKeyAFHQAKITNZUEGU-UHFFFAOYSA-N
MW480.60 g/mol
LogP3.00
Rot. Bonds9

About N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]formamide;1-pyrrolidin-1-ylprop-2-en-1-one

N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]formamide;1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 155589610) has the molecular formula C23H28N8O2S and a molecular weight of 480.60 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]formamide;1-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound NameN-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]formamide;1-pyrrolidin-1-ylprop-2-en-1-one
PubChem CID155589610
Molecular FormulaC23H28N8O2S
Molecular Weight480.60 g/mol
Exact Mass480.21
IUPAC NameN-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]formamide;1-pyrrolidin-1-ylprop-2-en-1-one
SMILESC=CC(=O)N1CCCC1.Cc1nc(NCCNC=O)cc(Nc2ncc(-c3ccncc3)s2)n1
InChIInChI=1S/C16H17N7OS.C7H11NO/c1-11-21-14(19-7-6-18-10-24)8-15(22-11)23-16-20-9-13(25-16)12-2-4-17-5-3-12;1-2-7(9)8-5-3-4-6-8/h2-5,8-10H,6-7H2,1H3,(H,18,24)(H2,19,20,21,22,23);2H,1,3-6H2
InChIKeyAFHQAKITNZUEGU-UHFFFAOYSA-N
XLogP3.00
TPSA125.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.60
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-Thiazol-2-yl)pyridin-2-amine 13
CID 5329326
N-(1,3-Thiazol-2-yl)pyridin-2-amine 15
CID 5329328
N-(1,3-Thiazol-2-yl)pyridin-2-amine 19
CID 5329332
4-(2-(5-Cyanothiazol-2-ylamino)pyridin-4-ylmethyl)piperazine-1-carboxylic acid methylamide
CID 5329333
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-[(3-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxamide
CID 57867446
N-[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;hydrochloride
CID 137355931
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
1-[4-[2-[[5-(6-Methyl-3-pyridinyl)-1,3-thiazol-2-yl]amino]-4-pyridinyl]piperazin-1-yl]ethanone
CID 15978894
N-(4-piperazin-1-yl-2-pyridinyl)-5-pyrimidin-5-yl-1,3-thiazol-2-amine
CID 15979015
5-(2-methylpyrimidin-5-yl)-N-(4-piperazin-1-yl-2-pyridinyl)-1,3-thiazol-2-amine
CID 15979137

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]formamide;1-pyrrolidin-1-ylprop-2-en-1-one?
The IUPAC name of N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]formamide;1-pyrrolidin-1-ylprop-2-en-1-one (CID 155589610) is N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]formamide;1-pyrrolidin-1-ylprop-2-en-1-one.
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]formamide;1-pyrrolidin-1-ylprop-2-en-1-one?
The canonical SMILES for N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]formamide;1-pyrrolidin-1-ylprop-2-en-1-one is C=CC(=O)N1CCCC1.Cc1nc(NCCNC=O)cc(Nc2ncc(-c3ccncc3)s2)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]formamide;1-pyrrolidin-1-ylprop-2-en-1-one?
The InChIKey is AFHQAKITNZUEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7OS.C7H11NO/c1-11-21-14(19-7-6-18-10-24)8-15(22-11)23-16-20-9-13(25-16)12-2-4-17-5-3-12;1-2-7(9)8-5-3-4-6-8/h2-5,8-10H,6-7H2,1H3,(H,18,24)(H2,19,20,21,22,23);2H,1,3-6H2.
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]formamide;1-pyrrolidin-1-ylprop-2-en-1-one?
N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]formamide;1-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 480.60 g/mol, XLogP of 3.00, 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]formamide;1-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 155589610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).