2-[3-amino-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]-1H-pyridazin-5-yl]-N-(pyridin-4-ylmethyl)acetamide

C22H30N6O2 — CID 90924997

IUPAC2-[3-amino-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]-1H-pyridazin-5-yl]-N-(pyridin-4-ylmethyl)acetamide
SMILESC[C@@H]1[C@H]2C[C@@H](C[C@H]1Nc1c(N)n[nH]c(=O)c1CC(=O)NCc1ccncc1)C2(C)C
InChIInChI=1S/C22H30N6O2/c1-12-16-8-14(22(16,2)3)9-17(12)26-19-15(21(30)28-27-20(19)23)10-18(29)25-11-13-4-6-24-7-5-13/h4-7,12,14,16-17H,8-11H2,1-3H3,(H2,23,27)(H,25,29)(H2,26,28,30)/t12-,14+,16-,17-/m1/s1
InChIKeyYEZGMYYEOCCGGL-JWZBEHFJSA-N
MW410.52 g/mol
LogP2.09
Rot. Bonds6

About 2-[3-amino-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]-1H-pyridazin-5-yl]-N-(pyridin-4-ylmethyl)acetamide

2-[3-amino-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]-1H-pyridazin-5-yl]-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 90924997) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-[3-amino-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]-1H-pyridazin-5-yl]-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[3-amino-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]-1H-pyridazin-5-yl]-N-(pyridin-4-ylmethyl)acetamide
PubChem CID90924997
Molecular FormulaC22H30N6O2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC Name2-[3-amino-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]-1H-pyridazin-5-yl]-N-(pyridin-4-ylmethyl)acetamide
SMILESC[C@@H]1[C@H]2C[C@@H](C[C@H]1Nc1c(N)n[nH]c(=O)c1CC(=O)NCc1ccncc1)C2(C)C
InChIInChI=1S/C22H30N6O2/c1-12-16-8-14(22(16,2)3)9-17(12)26-19-15(21(30)28-27-20(19)23)10-18(29)25-11-13-4-6-24-7-5-13/h4-7,12,14,16-17H,8-11H2,1-3H3,(H2,23,27)(H,25,29)(H2,26,28,30)/t12-,14+,16-,17-/m1/s1
InChIKeyYEZGMYYEOCCGGL-JWZBEHFJSA-N
XLogP2.09
TPSA125.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[3-amino-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]-1H-pyridazin-5-yl]-N-(pyridin-4-ylmethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]-1H-pyridazin-5-yl]-N-(pyridin-4-ylmethyl)acetamide?
The IUPAC name of 2-[3-amino-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]-1H-pyridazin-5-yl]-N-(pyridin-4-ylmethyl)acetamide (CID 90924997) is 2-[3-amino-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]-1H-pyridazin-5-yl]-N-(pyridin-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[3-amino-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]-1H-pyridazin-5-yl]-N-(pyridin-4-ylmethyl)acetamide?
The canonical SMILES for 2-[3-amino-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]-1H-pyridazin-5-yl]-N-(pyridin-4-ylmethyl)acetamide is C[C@@H]1[C@H]2C[C@@H](C[C@H]1Nc1c(N)n[nH]c(=O)c1CC(=O)NCc1ccncc1)C2(C)C.
What is the InChIKey of 2-[3-amino-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]-1H-pyridazin-5-yl]-N-(pyridin-4-ylmethyl)acetamide?
The InChIKey is YEZGMYYEOCCGGL-JWZBEHFJSA-N. The full InChI is InChI=1S/C22H30N6O2/c1-12-16-8-14(22(16,2)3)9-17(12)26-19-15(21(30)28-27-20(19)23)10-18(29)25-11-13-4-6-24-7-5-13/h4-7,12,14,16-17H,8-11H2,1-3H3,(H2,23,27)(H,25,29)(H2,26,28,30)/t12-,14+,16-,17-/m1/s1.
What are the key properties of 2-[3-amino-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]-1H-pyridazin-5-yl]-N-(pyridin-4-ylmethyl)acetamide?
2-[3-amino-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]-1H-pyridazin-5-yl]-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 410.52 g/mol, XLogP of 2.09, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]-1H-pyridazin-5-yl]-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 90924997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).