5-cyclopropyl-6-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-[(3R)-1-(trideuteriomethyl)piperidin-3-yl]-1,2,4-triazin-3-amine

C23H29N5O2 — CID 171545191

IUPAC5-cyclopropyl-6-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-[(3R)-1-(trideuteriomethyl)piperidin-3-yl]-1,2,4-triazin-3-amine
SMILES[2H]C([2H])([2H])N1CCC[C@@H](Nc2nnc(-c3ccc(C#C)cc3OCOCC)c(C3CC3)n2)C1
InChIInChI=1S/C23H29N5O2/c1-4-16-8-11-19(20(13-16)30-15-29-5-2)22-21(17-9-10-17)25-23(27-26-22)24-18-7-6-12-28(3)14-18/h1,8,11,13,17-18H,5-7,9-10,12,14-15H2,2-3H3,(H,24,25,27)/t18-/m1/s1/i3D3
InChIKeySFAHYXZRBNBUDK-JXVMOJKPSA-N
MW410.54 g/mol
LogP3.28
Rot. Bonds9

About 5-cyclopropyl-6-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-[(3R)-1-(trideuteriomethyl)piperidin-3-yl]-1,2,4-triazin-3-amine

5-cyclopropyl-6-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-[(3R)-1-(trideuteriomethyl)piperidin-3-yl]-1,2,4-triazin-3-amine (PubChem CID 171545191) has the molecular formula C23H29N5O2 and a molecular weight of 410.54 g/mol. Its IUPAC name is 5-cyclopropyl-6-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-[(3R)-1-(trideuteriomethyl)piperidin-3-yl]-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name5-cyclopropyl-6-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-[(3R)-1-(trideuteriomethyl)piperidin-3-yl]-1,2,4-triazin-3-amine
PubChem CID171545191
Molecular FormulaC23H29N5O2
Molecular Weight410.54 g/mol
Exact Mass410.25
IUPAC Name5-cyclopropyl-6-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-[(3R)-1-(trideuteriomethyl)piperidin-3-yl]-1,2,4-triazin-3-amine
SMILES[2H]C([2H])([2H])N1CCC[C@@H](Nc2nnc(-c3ccc(C#C)cc3OCOCC)c(C3CC3)n2)C1
InChIInChI=1S/C23H29N5O2/c1-4-16-8-11-19(20(13-16)30-15-29-5-2)22-21(17-9-10-17)25-23(27-26-22)24-18-7-6-12-28(3)14-18/h1,8,11,13,17-18H,5-7,9-10,12,14-15H2,2-3H3,(H,24,25,27)/t18-/m1/s1/i3D3
InChIKeySFAHYXZRBNBUDK-JXVMOJKPSA-N
XLogP3.28
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.28
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

5-cyclopropyl-6-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-methyl-1,2,4-triazin-3-amine
CID 170023880
5-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[2,3-d]pyridazin-8-amine
CID 176742603
3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methyl-1,2,4-triazin-3-yl]amino]-1-methylcyclobutan-1-ol
CID 168973515
5-ethynyl-2-[5-methoxy-3-[(1-methylpiperidin-3-yl)amino]-1,2,4-triazin-6-yl]phenol
CID 170022767
2-[(3R)-3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethanol
CID 168973382
5-ethynyl-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol
CID 168973458
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-ethynyl-2-[3-[[(3R)-1-methylpiperidin-3-yl]amino]-5-propan-2-yl-1,2,4-triazin-6-yl]phenol
CID 176742573
5-cyclopropyl-6-[4-(2,2-dibromoethenyl)-2-(ethoxymethoxy)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyridazin-3-amine
CID 175435219
4-[2-(ethoxymethoxy)-4-methoxyphenyl]-N-(1-methylpiperidin-3-yl)-5,6,7,8-tetrahydrophthalazin-1-amine
CID 175368166
4-[2-(methoxymethoxy)-4-(2-trimethylsilylethynyl)phenyl]-N-(1-methylpiperidin-3-yl)phthalazin-1-amine
CID 175599400

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-6-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-[(3R)-1-(trideuteriomethyl)piperidin-3-yl]-1,2,4-triazin-3-amine?
The IUPAC name of 5-cyclopropyl-6-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-[(3R)-1-(trideuteriomethyl)piperidin-3-yl]-1,2,4-triazin-3-amine (CID 171545191) is 5-cyclopropyl-6-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-[(3R)-1-(trideuteriomethyl)piperidin-3-yl]-1,2,4-triazin-3-amine.
What is the SMILES notation for 5-cyclopropyl-6-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-[(3R)-1-(trideuteriomethyl)piperidin-3-yl]-1,2,4-triazin-3-amine?
The canonical SMILES for 5-cyclopropyl-6-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-[(3R)-1-(trideuteriomethyl)piperidin-3-yl]-1,2,4-triazin-3-amine is [2H]C([2H])([2H])N1CCC[C@@H](Nc2nnc(-c3ccc(C#C)cc3OCOCC)c(C3CC3)n2)C1.
What is the InChIKey of 5-cyclopropyl-6-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-[(3R)-1-(trideuteriomethyl)piperidin-3-yl]-1,2,4-triazin-3-amine?
The InChIKey is SFAHYXZRBNBUDK-JXVMOJKPSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-4-16-8-11-19(20(13-16)30-15-29-5-2)22-21(17-9-10-17)25-23(27-26-22)24-18-7-6-12-28(3)14-18/h1,8,11,13,17-18H,5-7,9-10,12,14-15H2,2-3H3,(H,24,25,27)/t18-/m1/s1/i3D3.
What are the key properties of 5-cyclopropyl-6-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-[(3R)-1-(trideuteriomethyl)piperidin-3-yl]-1,2,4-triazin-3-amine?
5-cyclopropyl-6-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-[(3R)-1-(trideuteriomethyl)piperidin-3-yl]-1,2,4-triazin-3-amine has a molecular weight of 410.54 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-6-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-[(3R)-1-(trideuteriomethyl)piperidin-3-yl]-1,2,4-triazin-3-amine is sourced from PubChem (CID 171545191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).