1-[4-[2-[2-amino-4-(2-pyridin-2-ylethynyl)-3-pyridinyl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one

C29H30N4O2 — CID 161093021

IUPAC1-[4-[2-[2-amino-4-(2-pyridin-2-ylethynyl)-3-pyridinyl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one
SMILESCCN(CC)CC(O)CCC(=O)c1ccc(C#Cc2c(C#Cc3ccccn3)ccnc2N)cc1
InChIInChI=1S/C29H30N4O2/c1-3-33(4-2)21-26(34)15-17-28(35)24-11-8-22(9-12-24)10-16-27-23(18-20-32-29(27)30)13-14-25-7-5-6-19-31-25/h5-9,11-12,18-20,26,34H,3-4,15,17,21H2,1-2H3,(H2,30,32)
InChIKeyBRZCTPNCTCQAMC-UHFFFAOYSA-N
MW466.59 g/mol
LogP3.52
Rot. Bonds8

About 1-[4-[2-[2-amino-4-(2-pyridin-2-ylethynyl)-3-pyridinyl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one

1-[4-[2-[2-amino-4-(2-pyridin-2-ylethynyl)-3-pyridinyl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one (PubChem CID 161093021) has the molecular formula C29H30N4O2 and a molecular weight of 466.59 g/mol. Its IUPAC name is 1-[4-[2-[2-amino-4-(2-pyridin-2-ylethynyl)-3-pyridinyl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one.

Molecular Properties

Compound Name1-[4-[2-[2-amino-4-(2-pyridin-2-ylethynyl)-3-pyridinyl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one
PubChem CID161093021
Molecular FormulaC29H30N4O2
Molecular Weight466.59 g/mol
Exact Mass466.24
IUPAC Name1-[4-[2-[2-amino-4-(2-pyridin-2-ylethynyl)-3-pyridinyl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one
SMILESCCN(CC)CC(O)CCC(=O)c1ccc(C#Cc2c(C#Cc3ccccn3)ccnc2N)cc1
InChIInChI=1S/C29H30N4O2/c1-3-33(4-2)21-26(34)15-17-28(35)24-11-8-22(9-12-24)10-16-27-23(18-20-32-29(27)30)13-14-25-7-5-6-19-31-25/h5-9,11-12,18-20,26,34H,3-4,15,17,21H2,1-2H3,(H2,30,32)
InChIKeyBRZCTPNCTCQAMC-UHFFFAOYSA-N
XLogP3.52
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-[2-[2-amino-4-(2-pyridin-2-ylethynyl)-3-pyridinyl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[2-[2-amino-4-[2-[4-[2-(diethylamino)ethoxy]-2-methylphenyl]ethynyl]-3-pyridinyl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one
CID 161093023
1-[4-[2-(3-amino-9H-indeno[2,1-c]pyridin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one
CID 159648956
1-[4-[2-(7-amino-2,3-dimethoxypyrido[3,4-b]pyrazin-8-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one
CID 159744608
1-[4-[2-(3-amino-7-pyridin-4-ylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one
CID 158910289
N-[3-[3-amino-4-[2-[4-[5-(diethylamino)-4-hydroxypentanoyl]phenyl]ethynyl]isoquinolin-6-yl]prop-2-ynyl]-N'-hydroxyhexanediamide
CID 160537649
4-[2-(2-amino-4-ethoxy-3-pyridinyl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide
CID 134277070
1-[4-[2-[6-chloro-3-(methylsulfonylmethyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one
CID 159146547
1-[4-[2-(3-amino-6-tert-butylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;3-amino-4-[2-[4-[5-(diethylamino)-4-hydroxypentanoyl]phenyl]ethynyl]isoquinoline-6-carbonitrile;1-[4-[2-(3-amino-6,7-difluoroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-ethynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-aminoisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-methoxyisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-[3-amino-6-(trifluoromethyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one
CID 161432256
(3S)-3-[(1R)-1-aminoethyl]-5-hydroxy-1-[4-(4-pyridin-2-ylbuta-1,3-diynyl)phenyl]pentane-1,4-dione
CID 147112582
4-[2-(3-amino-6-methoxyisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide
CID 134276810
N'-hydroxy-4-(2-pyridin-2-ylethynyl)benzenecarboximidamide
CID 123501344
3-[ethyl(propyl)amino]-1-phenylpropan-1-one
CID 62614249

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-amino-4-(2-pyridin-2-ylethynyl)-3-pyridinyl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one?
The IUPAC name of 1-[4-[2-[2-amino-4-(2-pyridin-2-ylethynyl)-3-pyridinyl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one (CID 161093021) is 1-[4-[2-[2-amino-4-(2-pyridin-2-ylethynyl)-3-pyridinyl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one.
What is the SMILES notation for 1-[4-[2-[2-amino-4-(2-pyridin-2-ylethynyl)-3-pyridinyl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one?
The canonical SMILES for 1-[4-[2-[2-amino-4-(2-pyridin-2-ylethynyl)-3-pyridinyl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one is CCN(CC)CC(O)CCC(=O)c1ccc(C#Cc2c(C#Cc3ccccn3)ccnc2N)cc1.
What is the InChIKey of 1-[4-[2-[2-amino-4-(2-pyridin-2-ylethynyl)-3-pyridinyl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one?
The InChIKey is BRZCTPNCTCQAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O2/c1-3-33(4-2)21-26(34)15-17-28(35)24-11-8-22(9-12-24)10-16-27-23(18-20-32-29(27)30)13-14-25-7-5-6-19-31-25/h5-9,11-12,18-20,26,34H,3-4,15,17,21H2,1-2H3,(H2,30,32).
What are the key properties of 1-[4-[2-[2-amino-4-(2-pyridin-2-ylethynyl)-3-pyridinyl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one?
1-[4-[2-[2-amino-4-(2-pyridin-2-ylethynyl)-3-pyridinyl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one has a molecular weight of 466.59 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-amino-4-(2-pyridin-2-ylethynyl)-3-pyridinyl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one is sourced from PubChem (CID 161093021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).