tert-butyl 4-[2-(aminomethyl)phenyl]piperazine-1-carboxylate;4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine;2-methylsulfanyl-N-[(2-piperidin-1-ylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine

C46H64ClN13O2S2 — CID 157225013

IUPACtert-butyl 4-[2-(aminomethyl)phenyl]piperazine-1-carboxylate;4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine;2-methylsulfanyl-N-[(2-piperidin-1-ylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
SMILESCC(C)(C)OC(=O)N1CCN(c2ccccc2CN)CC1.CSc1nc(Cl)n2ncc(C(C)C)c2n1.CSc1nc(NCc2ccccc2N2CCCCC2)n2ncc(C(C)C)c2n1
InChIInChI=1S/C21H28N6S.C16H25N3O2.C9H11ClN4S/c1-15(2)17-14-23-27-19(17)24-21(28-3)25-20(27)22-13-16-9-5-6-10-18(16)26-11-7-4-8-12-26;1-16(2,3)21-15(20)19-10-8-18(9-11-19)14-7-5-4-6-13(14)12-17;1-5(2)6-4-11-14-7(6)12-9(15-3)13-8(14)10/h5-6,9-10,14-15H,4,7-8,11-13H2,1-3H3,(H,22,24,25);4-7H,8-12,17H2,1-3H3;4-5H,1-3H3
InChIKeyATLAYQLCEIAEQZ-UHFFFAOYSA-N
MW930.69 g/mol
LogP9.40
Rot. Bonds10

About tert-butyl 4-[2-(aminomethyl)phenyl]piperazine-1-carboxylate;4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine;2-methylsulfanyl-N-[(2-piperidin-1-ylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine

tert-butyl 4-[2-(aminomethyl)phenyl]piperazine-1-carboxylate;4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine;2-methylsulfanyl-N-[(2-piperidin-1-ylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine (PubChem CID 157225013) has the molecular formula C46H64ClN13O2S2 and a molecular weight of 930.69 g/mol. Its IUPAC name is tert-butyl 4-[2-(aminomethyl)phenyl]piperazine-1-carboxylate;4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine;2-methylsulfanyl-N-[(2-piperidin-1-ylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine.

Molecular Properties

Compound Nametert-butyl 4-[2-(aminomethyl)phenyl]piperazine-1-carboxylate;4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine;2-methylsulfanyl-N-[(2-piperidin-1-ylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
PubChem CID157225013
Molecular FormulaC46H64ClN13O2S2
Molecular Weight930.69 g/mol
Exact Mass929.44
IUPAC Nametert-butyl 4-[2-(aminomethyl)phenyl]piperazine-1-carboxylate;4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine;2-methylsulfanyl-N-[(2-piperidin-1-ylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
SMILESCC(C)(C)OC(=O)N1CCN(c2ccccc2CN)CC1.CSc1nc(Cl)n2ncc(C(C)C)c2n1.CSc1nc(NCc2ccccc2N2CCCCC2)n2ncc(C(C)C)c2n1
InChIInChI=1S/C21H28N6S.C16H25N3O2.C9H11ClN4S/c1-15(2)17-14-23-27-19(17)24-21(28-3)25-20(27)22-13-16-9-5-6-10-18(16)26-11-7-4-8-12-26;1-16(2,3)21-15(20)19-10-8-18(9-11-19)14-7-5-4-6-13(14)12-17;1-5(2)6-4-11-14-7(6)12-9(15-3)13-8(14)10/h5-6,9-10,14-15H,4,7-8,11-13H2,1-3H3,(H,22,24,25);4-7H,8-12,17H2,1-3H3;4-5H,1-3H3
InChIKeyATLAYQLCEIAEQZ-UHFFFAOYSA-N
XLogP9.40
TPSA160.23 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500930.69
LogP ≤ 59.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze tert-butyl 4-[2-(aminomethyl)phenyl]piperazine-1-carboxylate;4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine;2-methylsulfanyl-N-[(2-piperidin-1-ylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine with MolForge

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Related Compounds

4-{4-[8-(1-p-Tolyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridine-2-ylamino]-phenyl}-piperidine-1-carboxylic acid tert-butyl ester
CID 49839608
tert-butyl N-[5-phenyl-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate;5-phenyl-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 160275399
tert-butyl N-[1-[5-(3,5-difluorophenyl)-1-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]-3-([1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]carbamate
CID 178053407
Tert-butyl 3-[3-(1-methylpyrazol-4-yl)-7-(pyridin-4-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 57758497
Tert-butyl 3-[3-(1-methylpyrazol-4-yl)-7-(pyridin-3-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 57758548
Tert-butyl 3-[3-(1-methylpyrazol-4-yl)-7-(pyridin-2-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 57758556
Tert-butyl 3-[3-(1-methylpyrazol-4-yl)-7-[[5-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 57758557
Tert-butyl 3-[3-(1-methylpyrazol-4-yl)-7-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 59327335
2-bromo-8-propan-2-yl-N-[(2-pyrazol-1-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;tert-butyl N-(2-bromo-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)-N-[(2-pyrazol-1-ylphenyl)methyl]carbamate
CID 89783949
Tert-butyl 4-[7-amino-3-(1,2-dihydroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
CID 91408135
Tert-butyl 4-[5-[3-(1,2-dihydroquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 117603015
Tert-butyl 4-[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]piperazine-1-carboxylate
CID 118418527

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(aminomethyl)phenyl]piperazine-1-carboxylate;4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine;2-methylsulfanyl-N-[(2-piperidin-1-ylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
The IUPAC name of tert-butyl 4-[2-(aminomethyl)phenyl]piperazine-1-carboxylate;4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine;2-methylsulfanyl-N-[(2-piperidin-1-ylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine (CID 157225013) is tert-butyl 4-[2-(aminomethyl)phenyl]piperazine-1-carboxylate;4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine;2-methylsulfanyl-N-[(2-piperidin-1-ylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine.
What is the SMILES notation for tert-butyl 4-[2-(aminomethyl)phenyl]piperazine-1-carboxylate;4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine;2-methylsulfanyl-N-[(2-piperidin-1-ylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
The canonical SMILES for tert-butyl 4-[2-(aminomethyl)phenyl]piperazine-1-carboxylate;4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine;2-methylsulfanyl-N-[(2-piperidin-1-ylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine is CC(C)(C)OC(=O)N1CCN(c2ccccc2CN)CC1.CSc1nc(Cl)n2ncc(C(C)C)c2n1.CSc1nc(NCc2ccccc2N2CCCCC2)n2ncc(C(C)C)c2n1.
What is the InChIKey of tert-butyl 4-[2-(aminomethyl)phenyl]piperazine-1-carboxylate;4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine;2-methylsulfanyl-N-[(2-piperidin-1-ylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
The InChIKey is ATLAYQLCEIAEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6S.C16H25N3O2.C9H11ClN4S/c1-15(2)17-14-23-27-19(17)24-21(28-3)25-20(27)22-13-16-9-5-6-10-18(16)26-11-7-4-8-12-26;1-16(2,3)21-15(20)19-10-8-18(9-11-19)14-7-5-4-6-13(14)12-17;1-5(2)6-4-11-14-7(6)12-9(15-3)13-8(14)10/h5-6,9-10,14-15H,4,7-8,11-13H2,1-3H3,(H,22,24,25);4-7H,8-12,17H2,1-3H3;4-5H,1-3H3.
What are the key properties of tert-butyl 4-[2-(aminomethyl)phenyl]piperazine-1-carboxylate;4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine;2-methylsulfanyl-N-[(2-piperidin-1-ylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
tert-butyl 4-[2-(aminomethyl)phenyl]piperazine-1-carboxylate;4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine;2-methylsulfanyl-N-[(2-piperidin-1-ylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine has a molecular weight of 930.69 g/mol, XLogP of 9.40, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(aminomethyl)phenyl]piperazine-1-carboxylate;4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine;2-methylsulfanyl-N-[(2-piperidin-1-ylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine is sourced from PubChem (CID 157225013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).