tert-butyl 2-[[[6-[(6-cyano-3-pyridinyl)amino]-3-(1-methylpyrazol-4-yl)pyridazin-4-yl]amino]methyl]morpholine-4-carboxylate

C24H29N9O3 — CID 164599229

IUPACtert-butyl 2-[[[6-[(6-cyano-3-pyridinyl)amino]-3-(1-methylpyrazol-4-yl)pyridazin-4-yl]amino]methyl]morpholine-4-carboxylate
SMILESCn1cc(-c2nnc(Nc3ccc(C#N)nc3)cc2NCC2CN(C(=O)OC(C)(C)C)CCO2)cn1
InChIInChI=1S/C24H29N9O3/c1-24(2,3)36-23(34)33-7-8-35-19(15-33)13-27-20-9-21(29-18-6-5-17(10-25)26-12-18)30-31-22(20)16-11-28-32(4)14-16/h5-6,9,11-12,14,19H,7-8,13,15H2,1-4H3,(H2,27,29,30)
InChIKeyUCKQUMCIMFLRHF-UHFFFAOYSA-N
MW491.56 g/mol
LogP2.94
Rot. Bonds6

About tert-butyl 2-[[[6-[(6-cyano-3-pyridinyl)amino]-3-(1-methylpyrazol-4-yl)pyridazin-4-yl]amino]methyl]morpholine-4-carboxylate

tert-butyl 2-[[[6-[(6-cyano-3-pyridinyl)amino]-3-(1-methylpyrazol-4-yl)pyridazin-4-yl]amino]methyl]morpholine-4-carboxylate (PubChem CID 164599229) has the molecular formula C24H29N9O3 and a molecular weight of 491.56 g/mol. Its IUPAC name is tert-butyl 2-[[[6-[(6-cyano-3-pyridinyl)amino]-3-(1-methylpyrazol-4-yl)pyridazin-4-yl]amino]methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[[6-[(6-cyano-3-pyridinyl)amino]-3-(1-methylpyrazol-4-yl)pyridazin-4-yl]amino]methyl]morpholine-4-carboxylate
PubChem CID164599229
Molecular FormulaC24H29N9O3
Molecular Weight491.56 g/mol
Exact Mass491.24
IUPAC Nametert-butyl 2-[[[6-[(6-cyano-3-pyridinyl)amino]-3-(1-methylpyrazol-4-yl)pyridazin-4-yl]amino]methyl]morpholine-4-carboxylate
SMILESCn1cc(-c2nnc(Nc3ccc(C#N)nc3)cc2NCC2CN(C(=O)OC(C)(C)C)CCO2)cn1
InChIInChI=1S/C24H29N9O3/c1-24(2,3)36-23(34)33-7-8-35-19(15-33)13-27-20-9-21(29-18-6-5-17(10-25)26-12-18)30-31-22(20)16-11-28-32(4)14-16/h5-6,9,11-12,14,19H,7-8,13,15H2,1-4H3,(H2,27,29,30)
InChIKeyUCKQUMCIMFLRHF-UHFFFAOYSA-N
XLogP2.94
TPSA143.11 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.56
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 2-[[[6-[(6-cyano-3-pyridinyl)amino]-3-(1-methylpyrazol-4-yl)pyridazin-4-yl]amino]methyl]morpholine-4-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[[[6-[(5-cyanopyrazin-2-yl)amino]-3-(trifluoromethyl)pyridazin-4-yl]amino]methyl]morpholine-4-carboxylate
CID 155594867
6-[(6-cyano-3-pyridinyl)amino]-N-methyl-4-(morpholin-2-ylmethylamino)pyridazine-3-carboxamide
CID 155594611
6-[(6-cyano-3-pyridinyl)amino]-N-methyl-4-[[(2S)-morpholin-2-yl]methylamino]pyridazine-3-carboxamide
CID 164598893
5-[[6-iodo-5-[(4-methylmorpholin-2-yl)methylamino]pyridazin-3-yl]amino]pyrazine-2-carbonitrile
CID 155594661
5-[[6-(1,1-difluoroethyl)-5-[(4-methylmorpholin-2-yl)methylamino]pyridazin-3-yl]amino]pyrazine-2-carbonitrile
CID 155595018
tert-butyl 2-[[(6-chloro-3-formyloxypyridazin-4-yl)amino]methyl]morpholine-4-carboxylate
CID 164942076
tert-butyl 2-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholine-4-carboxylate
CID 90966020
tert-butyl (2S)-3-tert-butyl-2-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-(4-methoxyphenyl)-4-pyridinyl]amino]methyl]morpholine-4-carboxylate
CID 91203140
tert-butyl (2S)-2-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]morpholine-4-carboxylate
CID 156693662
tert-butyl 2-[[[3-(benzylcarbamoyl)-6-chloropyridazin-4-yl]amino]methyl]morpholine-4-carboxylate
CID 164598959
tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)morpholine-4-carboxylate
CID 86593644
tert-butyl 2-[(4-bromophenoxy)methyl]morpholine-4-carboxylate
CID 102567737

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[6-[(6-cyano-3-pyridinyl)amino]-3-(1-methylpyrazol-4-yl)pyridazin-4-yl]amino]methyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[[[6-[(6-cyano-3-pyridinyl)amino]-3-(1-methylpyrazol-4-yl)pyridazin-4-yl]amino]methyl]morpholine-4-carboxylate (CID 164599229) is tert-butyl 2-[[[6-[(6-cyano-3-pyridinyl)amino]-3-(1-methylpyrazol-4-yl)pyridazin-4-yl]amino]methyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[[[6-[(6-cyano-3-pyridinyl)amino]-3-(1-methylpyrazol-4-yl)pyridazin-4-yl]amino]methyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[[[6-[(6-cyano-3-pyridinyl)amino]-3-(1-methylpyrazol-4-yl)pyridazin-4-yl]amino]methyl]morpholine-4-carboxylate is Cn1cc(-c2nnc(Nc3ccc(C#N)nc3)cc2NCC2CN(C(=O)OC(C)(C)C)CCO2)cn1.
What is the InChIKey of tert-butyl 2-[[[6-[(6-cyano-3-pyridinyl)amino]-3-(1-methylpyrazol-4-yl)pyridazin-4-yl]amino]methyl]morpholine-4-carboxylate?
The InChIKey is UCKQUMCIMFLRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N9O3/c1-24(2,3)36-23(34)33-7-8-35-19(15-33)13-27-20-9-21(29-18-6-5-17(10-25)26-12-18)30-31-22(20)16-11-28-32(4)14-16/h5-6,9,11-12,14,19H,7-8,13,15H2,1-4H3,(H2,27,29,30).
What are the key properties of tert-butyl 2-[[[6-[(6-cyano-3-pyridinyl)amino]-3-(1-methylpyrazol-4-yl)pyridazin-4-yl]amino]methyl]morpholine-4-carboxylate?
tert-butyl 2-[[[6-[(6-cyano-3-pyridinyl)amino]-3-(1-methylpyrazol-4-yl)pyridazin-4-yl]amino]methyl]morpholine-4-carboxylate has a molecular weight of 491.56 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[[6-[(6-cyano-3-pyridinyl)amino]-3-(1-methylpyrazol-4-yl)pyridazin-4-yl]amino]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 164599229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).