5-ethynyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol

C21H21N5O — CID 168973541

IUPAC5-ethynyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol
SMILESC#Cc1ccc(-c2nnc(N[C@@H]3CCCN(C)C3)c3cnccc23)c(O)c1
InChIInChI=1S/C21H21N5O/c1-3-14-6-7-17(19(27)11-14)20-16-8-9-22-12-18(16)21(25-24-20)23-15-5-4-10-26(2)13-15/h1,6-9,11-12,15,27H,4-5,10,13H2,2H3,(H,23,25)/t15-/m1/s1
InChIKeyUHLKKRBPXBGIPR-OAHLLOKOSA-N
MW359.43 g/mol
LogP2.88
Rot. Bonds3

About 5-ethynyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol

5-ethynyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol (PubChem CID 168973541) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is 5-ethynyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol.

Molecular Properties

Compound Name5-ethynyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol
PubChem CID168973541
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name5-ethynyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol
SMILESC#Cc1ccc(-c2nnc(N[C@@H]3CCCN(C)C3)c3cnccc23)c(O)c1
InChIInChI=1S/C21H21N5O/c1-3-14-6-7-17(19(27)11-14)20-16-8-9-22-12-18(16)21(25-24-20)23-15-5-4-10-26(2)13-15/h1,6-9,11-12,15,27H,4-5,10,13H2,2H3,(H,23,25)/t15-/m1/s1
InChIKeyUHLKKRBPXBGIPR-OAHLLOKOSA-N
XLogP2.88
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dimethylphenyl)-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine
CID 171852703
formic acid;5-methoxy-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol
CID 175599345
2-[1-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
CID 166518693
5-methyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]benzonitrile
CID 171852773
N-[(3R)-1-methylpiperidin-3-yl]-1-[4-methyl-2-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine
CID 171852574
2-[4-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]amino]phthalazin-1-yl]-5-ethynylphenol
CID 170027495
5-ethynyl-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol
CID 168973458
6-methyl-3-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-1H-pyridin-2-one
CID 171852475
5-ethynyl-2-[4-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]phthalazin-1-yl]phenol
CID 176742616
3-hydroxy-4-[1-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[4,5-d]pyridazin-4-yl]benzonitrile
CID 174266714
1-[2-(difluoromethyl)phenyl]-N-(1-methylpiperidin-3-yl)pyrido[3,4-d]pyridazin-4-amine
CID 170165090
3-hydroxy-4-[1-methyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[4,5-d]pyridazin-7-yl]benzonitrile
CID 174266635

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol?
The IUPAC name of 5-ethynyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol (CID 168973541) is 5-ethynyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol.
What is the SMILES notation for 5-ethynyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol?
The canonical SMILES for 5-ethynyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol is C#Cc1ccc(-c2nnc(N[C@@H]3CCCN(C)C3)c3cnccc23)c(O)c1.
What is the InChIKey of 5-ethynyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol?
The InChIKey is UHLKKRBPXBGIPR-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H21N5O/c1-3-14-6-7-17(19(27)11-14)20-16-8-9-22-12-18(16)21(25-24-20)23-15-5-4-10-26(2)13-15/h1,6-9,11-12,15,27H,4-5,10,13H2,2H3,(H,23,25)/t15-/m1/s1.
What are the key properties of 5-ethynyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol?
5-ethynyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol has a molecular weight of 359.43 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol is sourced from PubChem (CID 168973541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).