tert-butyl N-[1-[3-[2-(tert-butylamino)-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]carbamate

C28H38N10O2 — CID 142746584

IUPACtert-butyl N-[1-[3-[2-(tert-butylamino)-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]carbamate
SMILESCn1cc(-c2cnc(NC(C)(C)C)c(-c3nnc4ccc(N5CCCC(NC(=O)OC(C)(C)C)C5)nn34)c2)cn1
InChIInChI=1S/C28H38N10O2/c1-27(2,3)32-24-21(13-18(14-29-24)19-15-30-36(7)16-19)25-34-33-22-10-11-23(35-38(22)25)37-12-8-9-20(17-37)31-26(39)40-28(4,5)6/h10-11,13-16,20H,8-9,12,17H2,1-7H3,(H,29,32)(H,31,39)
InChIKeyUILFRGMKGNEQRL-UHFFFAOYSA-N
MW546.68 g/mol
LogP4.29
Rot. Bonds5

About tert-butyl N-[1-[3-[2-(tert-butylamino)-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]carbamate

tert-butyl N-[1-[3-[2-(tert-butylamino)-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]carbamate (PubChem CID 142746584) has the molecular formula C28H38N10O2 and a molecular weight of 546.68 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[2-(tert-butylamino)-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-[2-(tert-butylamino)-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]carbamate
PubChem CID142746584
Molecular FormulaC28H38N10O2
Molecular Weight546.68 g/mol
Exact Mass546.32
IUPAC Nametert-butyl N-[1-[3-[2-(tert-butylamino)-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]carbamate
SMILESCn1cc(-c2cnc(NC(C)(C)C)c(-c3nnc4ccc(N5CCCC(NC(=O)OC(C)(C)C)C5)nn34)c2)cn1
InChIInChI=1S/C28H38N10O2/c1-27(2,3)32-24-21(13-18(14-29-24)19-15-30-36(7)16-19)25-34-33-22-10-11-23(35-38(22)25)37-12-8-9-20(17-37)31-26(39)40-28(4,5)6/h10-11,13-16,20H,8-9,12,17H2,1-7H3,(H,29,32)(H,31,39)
InChIKeyUILFRGMKGNEQRL-UHFFFAOYSA-N
XLogP4.29
TPSA127.39 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.68
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[1-[3-[2-(tert-butylamino)-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]carbamate with MolForge

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Related Compounds

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Azd-7648
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Nelociguat
CID 11690019
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
Pyrazolo pyrimidine, 24
CID 44233639
Pyrazolo pyrimidine, 25
CID 44233640
Wye-687
CID 25229450
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
isopropyl 4-[6-(4-{[(2-fluoroethyl)carbamoyl]amino}phenyl)-4-morpholin-4-yl-1Hpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 44605426
isopropyl 4-(6-{4-[(cyclopropylcarbamoyl)amino]phenyl}-4-morpholin-4-yl-1Hpyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
CID 44605427

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-[2-(tert-butylamino)-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-[2-(tert-butylamino)-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]carbamate (CID 142746584) is tert-butyl N-[1-[3-[2-(tert-butylamino)-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-[2-(tert-butylamino)-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-[2-(tert-butylamino)-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]carbamate is Cn1cc(-c2cnc(NC(C)(C)C)c(-c3nnc4ccc(N5CCCC(NC(=O)OC(C)(C)C)C5)nn34)c2)cn1.
What is the InChIKey of tert-butyl N-[1-[3-[2-(tert-butylamino)-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]carbamate?
The InChIKey is UILFRGMKGNEQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N10O2/c1-27(2,3)32-24-21(13-18(14-29-24)19-15-30-36(7)16-19)25-34-33-22-10-11-23(35-38(22)25)37-12-8-9-20(17-37)31-26(39)40-28(4,5)6/h10-11,13-16,20H,8-9,12,17H2,1-7H3,(H,29,32)(H,31,39).
What are the key properties of tert-butyl N-[1-[3-[2-(tert-butylamino)-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]carbamate?
tert-butyl N-[1-[3-[2-(tert-butylamino)-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]carbamate has a molecular weight of 546.68 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-[2-(tert-butylamino)-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 142746584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).