tert-butyl N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine

C37H44N12O2S2 — CID 167571414

IUPACtert-butyl N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine
SMILESCc1nc(Cc2ncc(-c3ccncc3)s2)cc(NCCN)n1.Cc1nc(Cc2ncc(-c3ccncc3)s2)cc(NCCNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C21H26N6O2S.C16H18N6S/c1-14-26-16(12-19-25-13-17(30-19)15-5-7-22-8-6-15)11-18(27-14)23-9-10-24-20(28)29-21(2,3)4;1-11-21-13(8-15(22-11)19-7-4-17)9-16-20-10-14(23-16)12-2-5-18-6-3-12/h5-8,11,13H,9-10,12H2,1-4H3,(H,24,28)(H,23,26,27);2-3,5-6,8,10H,4,7,9,17H2,1H3,(H,19,21,22)
InChIKeyFYNGSGOZOXMEPD-UHFFFAOYSA-N
MW752.98 g/mol
LogP6.10
Rot. Bonds13

About tert-butyl N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine

tert-butyl N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine (PubChem CID 167571414) has the molecular formula C37H44N12O2S2 and a molecular weight of 752.98 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine
PubChem CID167571414
Molecular FormulaC37H44N12O2S2
Molecular Weight752.98 g/mol
Exact Mass752.32
IUPAC Nametert-butyl N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine
SMILESCc1nc(Cc2ncc(-c3ccncc3)s2)cc(NCCN)n1.Cc1nc(Cc2ncc(-c3ccncc3)s2)cc(NCCNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C21H26N6O2S.C16H18N6S/c1-14-26-16(12-19-25-13-17(30-19)15-5-7-22-8-6-15)11-18(27-14)23-9-10-24-20(28)29-21(2,3)4;1-11-21-13(8-15(22-11)19-7-4-17)9-16-20-10-14(23-16)12-2-5-18-6-3-12/h5-8,11,13H,9-10,12H2,1-4H3,(H,24,28)(H,23,26,27);2-3,5-6,8,10H,4,7,9,17H2,1H3,(H,19,21,22)
InChIKeyFYNGSGOZOXMEPD-UHFFFAOYSA-N
XLogP6.10
TPSA191.53 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500752.98
LogP ≤ 56.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine with MolForge

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Related Compounds

tert-butyl 3-[[(2S)-2-aminopropyl]amino]-5-pyridin-4-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate
CID 89596418
Tert-butyl 4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-pyridinyl]methylamino]methyl]-4-pyridin-2-ylpiperidine-1-carboxylate
CID 87689495
Tert-butyl 4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-pyridinyl]methylamino]methyl]piperidine-1-carboxylate
CID 87689580
Tert-butyl 4-[[1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperidin-4-yl]amino]piperidine-1-carboxylate
CID 163239477
Tert-butyl 4-[[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate
CID 163239489
tert-butyl N-[1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperidin-4-yl]carbamate
CID 168875211
tert-butyl N-[2-[6-[[5-(3-fluoro-4-pyridinyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]carbamate
CID 169109059
Tert-butyl 3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[2-(3-methyl-2-pyridinyl)-[1,3]thiazolo[5,4-c]pyridin-6-yl]amino]pyrimidin-4-yl]pyrrolidine-1-carboxylate
CID 170725942
Tert-butyl 2-[6-acetamido-4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-3-pyridinyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-5-carboxylate
CID 175990920
(1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl-[(5-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamate
CID 178147167
(1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl-[(5-pyridin-3-yl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamate
CID 178147378
Tert-butyl 4-[6-[[4-[4-(3-amino-2-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 172570352

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine?
The IUPAC name of tert-butyl N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine (CID 167571414) is tert-butyl N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine.
What is the SMILES notation for tert-butyl N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine?
The canonical SMILES for tert-butyl N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine is Cc1nc(Cc2ncc(-c3ccncc3)s2)cc(NCCN)n1.Cc1nc(Cc2ncc(-c3ccncc3)s2)cc(NCCNC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine?
The InChIKey is FYNGSGOZOXMEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2S.C16H18N6S/c1-14-26-16(12-19-25-13-17(30-19)15-5-7-22-8-6-15)11-18(27-14)23-9-10-24-20(28)29-21(2,3)4;1-11-21-13(8-15(22-11)19-7-4-17)9-16-20-10-14(23-16)12-2-5-18-6-3-12/h5-8,11,13H,9-10,12H2,1-4H3,(H,24,28)(H,23,26,27);2-3,5-6,8,10H,4,7,9,17H2,1H3,(H,19,21,22).
What are the key properties of tert-butyl N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine?
tert-butyl N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine has a molecular weight of 752.98 g/mol, XLogP of 6.10, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine is sourced from PubChem (CID 167571414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).