tert-butyl 4-[4-[6-amino-5-[6-(cyclopentylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate

C28H36N10O2 — CID 142746588

IUPACtert-butyl 4-[4-[6-amino-5-[6-(cyclopentylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(N)c(-c4nnc5ccc(NC6CCCC6)nn45)c3)cn2)CC1
InChIInChI=1S/C28H36N10O2/c1-28(2,3)40-27(39)36-12-10-21(11-13-36)37-17-19(16-31-37)18-14-22(25(29)30-15-18)26-34-33-24-9-8-23(35-38(24)26)32-20-6-4-5-7-20/h8-9,14-17,20-21H,4-7,10-13H2,1-3H3,(H2,29,30)(H,32,35)
InChIKeyNIMQDMHBSGWJNA-UHFFFAOYSA-N
MW544.66 g/mol
LogP4.56
Rot. Bonds5

About tert-butyl 4-[4-[6-amino-5-[6-(cyclopentylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[6-amino-5-[6-(cyclopentylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 142746588) has the molecular formula C28H36N10O2 and a molecular weight of 544.66 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-amino-5-[6-(cyclopentylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[6-amino-5-[6-(cyclopentylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID142746588
Molecular FormulaC28H36N10O2
Molecular Weight544.66 g/mol
Exact Mass544.30
IUPAC Nametert-butyl 4-[4-[6-amino-5-[6-(cyclopentylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(N)c(-c4nnc5ccc(NC6CCCC6)nn45)c3)cn2)CC1
InChIInChI=1S/C28H36N10O2/c1-28(2,3)40-27(39)36-12-10-21(11-13-36)37-17-19(16-31-37)18-14-22(25(29)30-15-18)26-34-33-24-9-8-23(35-38(24)26)32-20-6-4-5-7-20/h8-9,14-17,20-21H,4-7,10-13H2,1-3H3,(H2,29,30)(H,32,35)
InChIKeyNIMQDMHBSGWJNA-UHFFFAOYSA-N
XLogP4.56
TPSA141.38 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.66
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[4-[6-amino-5-[6-(cyclopentylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-Methyl-3-{4-[4-morpholin-4-yl-1-(1-pyridin-3-ylmethyl-piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-phenyl}-urea
CID 25260915
Pyrazolo pyrimidine, 21
CID 44233389
tert-Butyl 4-(6-(4-aminophenyl)-4-morpholino-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
CID 44605037
Isopropyl 4-(6-(4-(3-Methylureido)phenyl)-4-morpholino-1Hpyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
CID 44605249
4-{6-[4-(3-Methyl-ureido)-phenyl]-4-morpholin-4-yl-pyrazolo[3,4-d]pyrimidin-1-yl}-piperidine-1-carboxylic acid tert-butyl ester
CID 44605428
tert-butyl 4-[6-(4-{[(2-fluoroethyl)carbamoyl]amino}phenyl)-4-morpholin-4-yl-1Hpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 44605429
tert-butyl 4-(6-{4-[(cyclopropylcarbamoyl)amino]phenyl}-4-morpholin-4-yl-1Hpyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
CID 44605430
(R)-ethyl 4-(6-(4-(3-ethylureido)phenyl)-4-(3-methylmorpholino)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
CID 44605792
(S)-ethyl 4-(4-(3-methylmorpholino)-6-(4-(3-pyridin-4-ylureido)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
CID 44606303
(R)-ethyl 4-(4-(3-methylmorpholino)-6-(4-(3-pyridin-4-ylureido)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
CID 44606644
ethyl 4-(6-(4-(3-ethylureido)phenyl)-4-morpholino-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
CID 45482935
US10407446, Example 13
CID 135151301

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[6-amino-5-[6-(cyclopentylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[6-amino-5-[6-(cyclopentylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 142746588) is tert-butyl 4-[4-[6-amino-5-[6-(cyclopentylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[6-amino-5-[6-(cyclopentylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[6-amino-5-[6-(cyclopentylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(N)c(-c4nnc5ccc(NC6CCCC6)nn45)c3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[4-[6-amino-5-[6-(cyclopentylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is NIMQDMHBSGWJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N10O2/c1-28(2,3)40-27(39)36-12-10-21(11-13-36)37-17-19(16-31-37)18-14-22(25(29)30-15-18)26-34-33-24-9-8-23(35-38(24)26)32-20-6-4-5-7-20/h8-9,14-17,20-21H,4-7,10-13H2,1-3H3,(H2,29,30)(H,32,35).
What are the key properties of tert-butyl 4-[4-[6-amino-5-[6-(cyclopentylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[6-amino-5-[6-(cyclopentylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 544.66 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[6-amino-5-[6-(cyclopentylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 142746588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).