5-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[2,3-d]pyridazin-8-amine

C24H27N5O2 — CID 176742603

IUPAC5-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[2,3-d]pyridazin-8-amine
SMILESC#Cc1ccc(-c2nnc(N[C@@H]3CCCN(C)C3)c3ncccc23)c(OCOCC)c1
InChIInChI=1S/C24H27N5O2/c1-4-17-10-11-19(21(14-17)31-16-30-5-2)22-20-9-6-12-25-23(20)24(28-27-22)26-18-8-7-13-29(3)15-18/h1,6,9-12,14,18H,5,7-8,13,15-16H2,2-3H3,(H,26,28)/t18-/m1/s1
InChIKeyGTHMALOXVMTKMU-GOSISDBHSA-N
MW417.51 g/mol
LogP3.55
Rot. Bonds7

About 5-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[2,3-d]pyridazin-8-amine

5-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[2,3-d]pyridazin-8-amine (PubChem CID 176742603) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 5-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[2,3-d]pyridazin-8-amine.

Molecular Properties

Compound Name5-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[2,3-d]pyridazin-8-amine
PubChem CID176742603
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name5-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[2,3-d]pyridazin-8-amine
SMILESC#Cc1ccc(-c2nnc(N[C@@H]3CCCN(C)C3)c3ncccc23)c(OCOCC)c1
InChIInChI=1S/C24H27N5O2/c1-4-17-10-11-19(21(14-17)31-16-30-5-2)22-20-9-6-12-25-23(20)24(28-27-22)26-18-8-7-13-29(3)15-18/h1,6,9-12,14,18H,5,7-8,13,15-16H2,2-3H3,(H,26,28)/t18-/m1/s1
InChIKeyGTHMALOXVMTKMU-GOSISDBHSA-N
XLogP3.55
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-(methoxymethoxy)-4-(2-trimethylsilylethynyl)phenyl]-N-(1-methylpiperidin-3-yl)phthalazin-1-amine
CID 175599400
5-cyclopropyl-6-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-[(3R)-1-(trideuteriomethyl)piperidin-3-yl]-1,2,4-triazin-3-amine
CID 171545191
3-(ethoxymethoxy)-4-[4-[[1-(2-hydroxyethyl)piperidin-3-yl]amino]phthalazin-1-yl]benzonitrile
CID 175368263
2-[(3R)-3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethanol
CID 168973382
4-[2-(ethoxymethoxy)-4-methoxyphenyl]-N-(1-methylpiperidin-3-yl)-5,6,7,8-tetrahydrophthalazin-1-amine
CID 175368166
4-[2-(methoxymethoxy)-4-(triazol-2-yl)phenyl]-N-(1-methylpiperidin-3-yl)phthalazin-1-amine
CID 175599366
3-methoxy-4-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]benzonitrile
CID 166151237
5-ethynyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol
CID 168973541
2-[(3R)-3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetic acid
CID 175435225
2-[3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetic acid
CID 175435226
5-cyclopropyl-6-[4-(2,2-dibromoethenyl)-2-(ethoxymethoxy)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyridazin-3-amine
CID 175435219
2-[4-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]amino]phthalazin-1-yl]-5-ethynylphenol
CID 170027495

Frequently Asked Questions

What is the IUPAC name of 5-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[2,3-d]pyridazin-8-amine?
The IUPAC name of 5-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[2,3-d]pyridazin-8-amine (CID 176742603) is 5-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[2,3-d]pyridazin-8-amine.
What is the SMILES notation for 5-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[2,3-d]pyridazin-8-amine?
The canonical SMILES for 5-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[2,3-d]pyridazin-8-amine is C#Cc1ccc(-c2nnc(N[C@@H]3CCCN(C)C3)c3ncccc23)c(OCOCC)c1.
What is the InChIKey of 5-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[2,3-d]pyridazin-8-amine?
The InChIKey is GTHMALOXVMTKMU-GOSISDBHSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-4-17-10-11-19(21(14-17)31-16-30-5-2)22-20-9-6-12-25-23(20)24(28-27-22)26-18-8-7-13-29(3)15-18/h1,6,9-12,14,18H,5,7-8,13,15-16H2,2-3H3,(H,26,28)/t18-/m1/s1.
What are the key properties of 5-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[2,3-d]pyridazin-8-amine?
5-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[2,3-d]pyridazin-8-amine has a molecular weight of 417.51 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[2,3-d]pyridazin-8-amine is sourced from PubChem (CID 176742603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).