tert-butyl pyrrolidine-1-carboxylate;N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]formamide

C25H34N8O3S — CID 155589655

IUPACtert-butyl pyrrolidine-1-carboxylate;N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]formamide
SMILESCC(C)(C)OC(=O)N1CCCC1.Cc1nc(NCCNC=O)cc(Nc2ncc(-c3ccncc3)s2)n1
InChIInChI=1S/C16H17N7OS.C9H17NO2/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;1-9(2,3)12-8(11)10-6-4-5-7-10/h2-5,8-10H,6-7H2,1H3,(H,18,24)(H2,19,20,21,22,23);4-7H2,1-3H3
InChIKeyNTFVFHNUSHNWRT-UHFFFAOYSA-N
MW526.67 g/mol
LogP4.22
Rot. Bonds8

About tert-butyl pyrrolidine-1-carboxylate;N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]formamide

tert-butyl pyrrolidine-1-carboxylate;N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]formamide (PubChem CID 155589655) has the molecular formula C25H34N8O3S and a molecular weight of 526.67 g/mol. Its IUPAC name is tert-butyl pyrrolidine-1-carboxylate;N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]formamide.

Molecular Properties

Compound Nametert-butyl pyrrolidine-1-carboxylate;N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]formamide
PubChem CID155589655
Molecular FormulaC25H34N8O3S
Molecular Weight526.67 g/mol
Exact Mass526.25
IUPAC Nametert-butyl pyrrolidine-1-carboxylate;N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]formamide
SMILESCC(C)(C)OC(=O)N1CCCC1.Cc1nc(NCCNC=O)cc(Nc2ncc(-c3ccncc3)s2)n1
InChIInChI=1S/C16H17N7OS.C9H17NO2/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;1-9(2,3)12-8(11)10-6-4-5-7-10/h2-5,8-10H,6-7H2,1H3,(H,18,24)(H2,19,20,21,22,23);4-7H2,1-3H3
InChIKeyNTFVFHNUSHNWRT-UHFFFAOYSA-N
XLogP4.22
TPSA134.26 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.67
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;hydrochloride
CID 137355931
N-(6-piperazin-1-yl-2-pyridinyl)-5-pyrimidin-5-yl-1,3-thiazol-2-amine
CID 15979261
5-(2-methylpyrimidin-5-yl)-N-(6-piperazin-1-yl-2-pyridinyl)-1,3-thiazol-2-amine
CID 15979262
2-[4-[2-Methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanol;hydrochloride
CID 137355952
N-[6-[4-(2-fluoroethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;hydrochloride
CID 137356361
2-N-(3-aminopropyl)-6-N-[5-(2-methylpyrimidin-5-yl)-1,3-thiazol-2-yl]pyridine-2,6-diamine
CID 70693603
N-[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;hydrochloride
CID 155519497
(4S)-3-[2-[1-(2-phenyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 90347633
US9434719, 246 as TFA salt
CID 90452001
US9434719, 428 as TFA salt
CID 90452083
US9434719, 440 as TFA salt
CID 90452094
US9434719, 392 as TFA salt
CID 90454341

Frequently Asked Questions

What is the IUPAC name of tert-butyl pyrrolidine-1-carboxylate;N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]formamide?
The IUPAC name of tert-butyl pyrrolidine-1-carboxylate;N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]formamide (CID 155589655) is tert-butyl pyrrolidine-1-carboxylate;N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]formamide.
What is the SMILES notation for tert-butyl pyrrolidine-1-carboxylate;N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]formamide?
The canonical SMILES for tert-butyl pyrrolidine-1-carboxylate;N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]formamide is CC(C)(C)OC(=O)N1CCCC1.Cc1nc(NCCNC=O)cc(Nc2ncc(-c3ccncc3)s2)n1.
What is the InChIKey of tert-butyl pyrrolidine-1-carboxylate;N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]formamide?
The InChIKey is NTFVFHNUSHNWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7OS.C9H17NO2/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;1-9(2,3)12-8(11)10-6-4-5-7-10/h2-5,8-10H,6-7H2,1H3,(H,18,24)(H2,19,20,21,22,23);4-7H2,1-3H3.
What are the key properties of tert-butyl pyrrolidine-1-carboxylate;N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]formamide?
tert-butyl pyrrolidine-1-carboxylate;N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]formamide has a molecular weight of 526.67 g/mol, XLogP of 4.22, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl pyrrolidine-1-carboxylate;N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]formamide is sourced from PubChem (CID 155589655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).