2-[4-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]amino]phthalazin-1-yl]-5-ethynylphenol

C25H26N4O — CID 170027495

IUPAC2-[4-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]amino]phthalazin-1-yl]-5-ethynylphenol
SMILESC#Cc1ccc(-c2nnc(N[C@@H]3CCCN(CC4CC4)C3)c3ccccc23)c(O)c1
InChIInChI=1S/C25H26N4O/c1-2-17-11-12-22(23(30)14-17)24-20-7-3-4-8-21(20)25(28-27-24)26-19-6-5-13-29(16-19)15-18-9-10-18/h1,3-4,7-8,11-12,14,18-19,30H,5-6,9-10,13,15-16H2,(H,26,28)/t19-/m1/s1
InChIKeyXYBCSPJOJIXUSD-LJQANCHMSA-N
MW398.51 g/mol
LogP4.27
Rot. Bonds5

About 2-[4-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]amino]phthalazin-1-yl]-5-ethynylphenol

2-[4-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]amino]phthalazin-1-yl]-5-ethynylphenol (PubChem CID 170027495) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-[4-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]amino]phthalazin-1-yl]-5-ethynylphenol.

Molecular Properties

Compound Name2-[4-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]amino]phthalazin-1-yl]-5-ethynylphenol
PubChem CID170027495
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC Name2-[4-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]amino]phthalazin-1-yl]-5-ethynylphenol
SMILESC#Cc1ccc(-c2nnc(N[C@@H]3CCCN(CC4CC4)C3)c3ccccc23)c(O)c1
InChIInChI=1S/C25H26N4O/c1-2-17-11-12-22(23(30)14-17)24-20-7-3-4-8-21(20)25(28-27-24)26-19-6-5-13-29(16-19)15-18-9-10-18/h1,3-4,7-8,11-12,14,18-19,30H,5-6,9-10,13,15-16H2,(H,26,28)/t19-/m1/s1
InChIKeyXYBCSPJOJIXUSD-LJQANCHMSA-N
XLogP4.27
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[1-(cyclopropylmethyl)piperidin-3-yl]amino]phthalazin-1-yl]-5-methylsulfonylphenol
CID 177308729
5-ethynyl-2-[4-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]phthalazin-1-yl]phenol
CID 176742616
5-ethynyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol
CID 168973541
5-ethynyl-2-[4-[[(3R)-1-[[1-(2-hydroxy-4-prop-1-ynylphenyl)-4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-6-yl]methyl]piperidin-3-yl]amino]phthalazin-1-yl]phenol
CID 170027612
2-[4-[[1-(2-fluoroethyl)piperidin-3-yl]amino]phthalazin-1-yl]phenol
CID 170165639
5-chloro-2-[4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]phenol
CID 170156820
2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852579
3-(ethoxymethoxy)-4-[4-[[1-(2-hydroxyethyl)piperidin-3-yl]amino]phthalazin-1-yl]benzonitrile
CID 175368263
2-fluoro-3-methyl-6-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]phenol
CID 171852070
5-ethynyl-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol
CID 168973458
5-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[2,3-d]pyridazin-8-amine
CID 176742603
3-methoxy-4-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]benzonitrile
CID 166151237

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]amino]phthalazin-1-yl]-5-ethynylphenol?
The IUPAC name of 2-[4-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]amino]phthalazin-1-yl]-5-ethynylphenol (CID 170027495) is 2-[4-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]amino]phthalazin-1-yl]-5-ethynylphenol.
What is the SMILES notation for 2-[4-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]amino]phthalazin-1-yl]-5-ethynylphenol?
The canonical SMILES for 2-[4-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]amino]phthalazin-1-yl]-5-ethynylphenol is C#Cc1ccc(-c2nnc(N[C@@H]3CCCN(CC4CC4)C3)c3ccccc23)c(O)c1.
What is the InChIKey of 2-[4-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]amino]phthalazin-1-yl]-5-ethynylphenol?
The InChIKey is XYBCSPJOJIXUSD-LJQANCHMSA-N. The full InChI is InChI=1S/C25H26N4O/c1-2-17-11-12-22(23(30)14-17)24-20-7-3-4-8-21(20)25(28-27-24)26-19-6-5-13-29(16-19)15-18-9-10-18/h1,3-4,7-8,11-12,14,18-19,30H,5-6,9-10,13,15-16H2,(H,26,28)/t19-/m1/s1.
What are the key properties of 2-[4-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]amino]phthalazin-1-yl]-5-ethynylphenol?
2-[4-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]amino]phthalazin-1-yl]-5-ethynylphenol has a molecular weight of 398.51 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]amino]phthalazin-1-yl]-5-ethynylphenol is sourced from PubChem (CID 170027495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).