cis-(2R,6S)-1,1,2,3,6-pentamethylcyclohexane;2-(4,5-diamino-6-oxopyridazin-1-yl)-N-(pyridin-4-ylmethyl)acetamide

C23H36N6O2 — CID 143799816

IUPACcis-(2R,6S)-1,1,2,3,6-pentamethylcyclohexane;2-(4,5-diamino-6-oxopyridazin-1-yl)-N-(pyridin-4-ylmethyl)acetamide
SMILESCC1CC[C@H](C)C(C)(C)[C@@H]1C.Nc1cnn(CC(=O)NCc2ccncc2)c(=O)c1N
InChIInChI=1S/C12H14N6O2.C11H22/c13-9-6-17-18(12(20)11(9)14)7-10(19)16-5-8-1-3-15-4-2-8;1-8-6-7-9(2)11(4,5)10(8)3/h1-4,6H,5,7,13-14H2,(H,16,19);8-10H,6-7H2,1-5H3/t;8?,9-,10+/m.0/s1
InChIKeyIPGCXGFQGCLDKN-DHAPRHKASA-N
MW428.58 g/mol
LogP2.83
Rot. Bonds4

About cis-(2R,6S)-1,1,2,3,6-pentamethylcyclohexane;2-(4,5-diamino-6-oxopyridazin-1-yl)-N-(pyridin-4-ylmethyl)acetamide

cis-(2R,6S)-1,1,2,3,6-pentamethylcyclohexane;2-(4,5-diamino-6-oxopyridazin-1-yl)-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 143799816) has the molecular formula C23H36N6O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is cis-(2R,6S)-1,1,2,3,6-pentamethylcyclohexane;2-(4,5-diamino-6-oxopyridazin-1-yl)-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

Compound Namecis-(2R,6S)-1,1,2,3,6-pentamethylcyclohexane;2-(4,5-diamino-6-oxopyridazin-1-yl)-N-(pyridin-4-ylmethyl)acetamide
PubChem CID143799816
Molecular FormulaC23H36N6O2
Molecular Weight428.58 g/mol
Exact Mass428.29
IUPAC Namecis-(2R,6S)-1,1,2,3,6-pentamethylcyclohexane;2-(4,5-diamino-6-oxopyridazin-1-yl)-N-(pyridin-4-ylmethyl)acetamide
SMILESCC1CC[C@H](C)C(C)(C)[C@@H]1C.Nc1cnn(CC(=O)NCc2ccncc2)c(=O)c1N
InChIInChI=1S/C12H14N6O2.C11H22/c13-9-6-17-18(12(20)11(9)14)7-10(19)16-5-8-1-3-15-4-2-8;1-8-6-7-9(2)11(4,5)10(8)3/h1-4,6H,5,7,13-14H2,(H,16,19);8-10H,6-7H2,1-5H3/t;8?,9-,10+/m.0/s1
InChIKeyIPGCXGFQGCLDKN-DHAPRHKASA-N
XLogP2.83
TPSA128.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cis-(2R,6S)-1,1,2,3,6-pentamethylcyclohexane;2-(4,5-diamino-6-oxopyridazin-1-yl)-N-(pyridin-4-ylmethyl)acetamide?
The IUPAC name of cis-(2R,6S)-1,1,2,3,6-pentamethylcyclohexane;2-(4,5-diamino-6-oxopyridazin-1-yl)-N-(pyridin-4-ylmethyl)acetamide (CID 143799816) is cis-(2R,6S)-1,1,2,3,6-pentamethylcyclohexane;2-(4,5-diamino-6-oxopyridazin-1-yl)-N-(pyridin-4-ylmethyl)acetamide.
What is the SMILES notation for cis-(2R,6S)-1,1,2,3,6-pentamethylcyclohexane;2-(4,5-diamino-6-oxopyridazin-1-yl)-N-(pyridin-4-ylmethyl)acetamide?
The canonical SMILES for cis-(2R,6S)-1,1,2,3,6-pentamethylcyclohexane;2-(4,5-diamino-6-oxopyridazin-1-yl)-N-(pyridin-4-ylmethyl)acetamide is CC1CC[C@H](C)C(C)(C)[C@@H]1C.Nc1cnn(CC(=O)NCc2ccncc2)c(=O)c1N.
What is the InChIKey of cis-(2R,6S)-1,1,2,3,6-pentamethylcyclohexane;2-(4,5-diamino-6-oxopyridazin-1-yl)-N-(pyridin-4-ylmethyl)acetamide?
The InChIKey is IPGCXGFQGCLDKN-DHAPRHKASA-N. The full InChI is InChI=1S/C12H14N6O2.C11H22/c13-9-6-17-18(12(20)11(9)14)7-10(19)16-5-8-1-3-15-4-2-8;1-8-6-7-9(2)11(4,5)10(8)3/h1-4,6H,5,7,13-14H2,(H,16,19);8-10H,6-7H2,1-5H3/t;8?,9-,10+/m.0/s1.
What are the key properties of cis-(2R,6S)-1,1,2,3,6-pentamethylcyclohexane;2-(4,5-diamino-6-oxopyridazin-1-yl)-N-(pyridin-4-ylmethyl)acetamide?
cis-(2R,6S)-1,1,2,3,6-pentamethylcyclohexane;2-(4,5-diamino-6-oxopyridazin-1-yl)-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 428.58 g/mol, XLogP of 2.83, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,6S)-1,1,2,3,6-pentamethylcyclohexane;2-(4,5-diamino-6-oxopyridazin-1-yl)-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 143799816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).