4-(2-azaspiro[5.5]undecan-9-ylamino)-6-[(5-cyanopyrazin-2-yl)amino]-N-methylpyridazine-3-carboxamide

C21H27N9O — CID 164599187

IUPAC4-(2-azaspiro[5.5]undecan-9-ylamino)-6-[(5-cyanopyrazin-2-yl)amino]-N-methylpyridazine-3-carboxamide
SMILESCNC(=O)c1nnc(Nc2cnc(C#N)cn2)cc1NC1CCC2(CCCNC2)CC1
InChIInChI=1S/C21H27N9O/c1-23-20(31)19-16(27-14-3-6-21(7-4-14)5-2-8-24-13-21)9-17(29-30-19)28-18-12-25-15(10-22)11-26-18/h9,11-12,14,24H,2-8,13H2,1H3,(H,23,31)(H2,26,27,28,29)
InChIKeyKAFDZKVOIBWMFQ-UHFFFAOYSA-N
MW421.51 g/mol
LogP1.97
Rot. Bonds5

About 4-(2-azaspiro[5.5]undecan-9-ylamino)-6-[(5-cyanopyrazin-2-yl)amino]-N-methylpyridazine-3-carboxamide

4-(2-azaspiro[5.5]undecan-9-ylamino)-6-[(5-cyanopyrazin-2-yl)amino]-N-methylpyridazine-3-carboxamide (PubChem CID 164599187) has the molecular formula C21H27N9O and a molecular weight of 421.51 g/mol. Its IUPAC name is 4-(2-azaspiro[5.5]undecan-9-ylamino)-6-[(5-cyanopyrazin-2-yl)amino]-N-methylpyridazine-3-carboxamide.

Molecular Properties

Compound Name4-(2-azaspiro[5.5]undecan-9-ylamino)-6-[(5-cyanopyrazin-2-yl)amino]-N-methylpyridazine-3-carboxamide
PubChem CID164599187
Molecular FormulaC21H27N9O
Molecular Weight421.51 g/mol
Exact Mass421.23
IUPAC Name4-(2-azaspiro[5.5]undecan-9-ylamino)-6-[(5-cyanopyrazin-2-yl)amino]-N-methylpyridazine-3-carboxamide
SMILESCNC(=O)c1nnc(Nc2cnc(C#N)cn2)cc1NC1CCC2(CCCNC2)CC1
InChIInChI=1S/C21H27N9O/c1-23-20(31)19-16(27-14-3-6-21(7-4-14)5-2-8-24-13-21)9-17(29-30-19)28-18-12-25-15(10-22)11-26-18/h9,11-12,14,24H,2-8,13H2,1H3,(H,23,31)(H2,26,27,28,29)
InChIKeyKAFDZKVOIBWMFQ-UHFFFAOYSA-N
XLogP1.97
TPSA140.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(2-azaspiro[5.5]undecan-9-ylamino)-6-[(5-cyanopyrazin-2-yl)amino]-N-methylpyridazine-3-carboxamide?
The IUPAC name of 4-(2-azaspiro[5.5]undecan-9-ylamino)-6-[(5-cyanopyrazin-2-yl)amino]-N-methylpyridazine-3-carboxamide (CID 164599187) is 4-(2-azaspiro[5.5]undecan-9-ylamino)-6-[(5-cyanopyrazin-2-yl)amino]-N-methylpyridazine-3-carboxamide.
What is the SMILES notation for 4-(2-azaspiro[5.5]undecan-9-ylamino)-6-[(5-cyanopyrazin-2-yl)amino]-N-methylpyridazine-3-carboxamide?
The canonical SMILES for 4-(2-azaspiro[5.5]undecan-9-ylamino)-6-[(5-cyanopyrazin-2-yl)amino]-N-methylpyridazine-3-carboxamide is CNC(=O)c1nnc(Nc2cnc(C#N)cn2)cc1NC1CCC2(CCCNC2)CC1.
What is the InChIKey of 4-(2-azaspiro[5.5]undecan-9-ylamino)-6-[(5-cyanopyrazin-2-yl)amino]-N-methylpyridazine-3-carboxamide?
The InChIKey is KAFDZKVOIBWMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N9O/c1-23-20(31)19-16(27-14-3-6-21(7-4-14)5-2-8-24-13-21)9-17(29-30-19)28-18-12-25-15(10-22)11-26-18/h9,11-12,14,24H,2-8,13H2,1H3,(H,23,31)(H2,26,27,28,29).
What are the key properties of 4-(2-azaspiro[5.5]undecan-9-ylamino)-6-[(5-cyanopyrazin-2-yl)amino]-N-methylpyridazine-3-carboxamide?
4-(2-azaspiro[5.5]undecan-9-ylamino)-6-[(5-cyanopyrazin-2-yl)amino]-N-methylpyridazine-3-carboxamide has a molecular weight of 421.51 g/mol, XLogP of 1.97, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-azaspiro[5.5]undecan-9-ylamino)-6-[(5-cyanopyrazin-2-yl)amino]-N-methylpyridazine-3-carboxamide is sourced from PubChem (CID 164599187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).