1-[4-[2-(7-amino-2,3-dimethoxypyrido[3,4-b]pyrazin-8-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one

C26H31N5O4 — CID 159744608

IUPAC1-[4-[2-(7-amino-2,3-dimethoxypyrido[3,4-b]pyrazin-8-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one
SMILESCCN(CC)CC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3nc(OC)c(OC)nc23)cc1
InChIInChI=1S/C26H31N5O4/c1-5-31(6-2)16-19(32)12-14-22(33)18-10-7-17(8-11-18)9-13-20-23-21(15-28-24(20)27)29-25(34-3)26(30-23)35-4/h7-8,10-11,15,19,32H,5-6,12,14,16H2,1-4H3,(H2,27,28)
InChIKeyQQLDCZAXUMRIIF-UHFFFAOYSA-N
MW477.57 g/mol
LogP2.69
Rot. Bonds10

About 1-[4-[2-(7-amino-2,3-dimethoxypyrido[3,4-b]pyrazin-8-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one

1-[4-[2-(7-amino-2,3-dimethoxypyrido[3,4-b]pyrazin-8-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one (PubChem CID 159744608) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is 1-[4-[2-(7-amino-2,3-dimethoxypyrido[3,4-b]pyrazin-8-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one.

Molecular Properties

Compound Name1-[4-[2-(7-amino-2,3-dimethoxypyrido[3,4-b]pyrazin-8-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one
PubChem CID159744608
Molecular FormulaC26H31N5O4
Molecular Weight477.57 g/mol
Exact Mass477.24
IUPAC Name1-[4-[2-(7-amino-2,3-dimethoxypyrido[3,4-b]pyrazin-8-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one
SMILESCCN(CC)CC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3nc(OC)c(OC)nc23)cc1
InChIInChI=1S/C26H31N5O4/c1-5-31(6-2)16-19(32)12-14-22(33)18-10-7-17(8-11-18)9-13-20-23-21(15-28-24(20)27)29-25(34-3)26(30-23)35-4/h7-8,10-11,15,19,32H,5-6,12,14,16H2,1-4H3,(H2,27,28)
InChIKeyQQLDCZAXUMRIIF-UHFFFAOYSA-N
XLogP2.69
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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-(3-amino-7-pyridin-4-ylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one
CID 158910289
1-[4-[2-[2-amino-4-(2-pyridin-2-ylethynyl)-3-pyridinyl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one
CID 161093021
N-[3-[3-amino-4-[2-[4-[5-(diethylamino)-4-hydroxypentanoyl]phenyl]ethynyl]isoquinolin-6-yl]prop-2-ynyl]-N'-hydroxyhexanediamide
CID 160537649
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-[6-chloro-3-(methylsulfonylmethyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one
CID 159146547
4-[2-(3-amino-6-methoxyisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide
CID 134276810
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
4-[2-(2-amino-4-ethoxy-3-pyridinyl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide
CID 134277070
1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]pentan-1-one
CID 159955526
1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)pentan-1-one
CID 158366302
4-[2-[6-chloro-3-(cyclopropylmethylamino)isoquinolin-4-yl]ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide
CID 134277019

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(7-amino-2,3-dimethoxypyrido[3,4-b]pyrazin-8-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one?
The IUPAC name of 1-[4-[2-(7-amino-2,3-dimethoxypyrido[3,4-b]pyrazin-8-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one (CID 159744608) is 1-[4-[2-(7-amino-2,3-dimethoxypyrido[3,4-b]pyrazin-8-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one.
What is the SMILES notation for 1-[4-[2-(7-amino-2,3-dimethoxypyrido[3,4-b]pyrazin-8-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one?
The canonical SMILES for 1-[4-[2-(7-amino-2,3-dimethoxypyrido[3,4-b]pyrazin-8-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one is CCN(CC)CC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3nc(OC)c(OC)nc23)cc1.
What is the InChIKey of 1-[4-[2-(7-amino-2,3-dimethoxypyrido[3,4-b]pyrazin-8-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one?
The InChIKey is QQLDCZAXUMRIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4/c1-5-31(6-2)16-19(32)12-14-22(33)18-10-7-17(8-11-18)9-13-20-23-21(15-28-24(20)27)29-25(34-3)26(30-23)35-4/h7-8,10-11,15,19,32H,5-6,12,14,16H2,1-4H3,(H2,27,28).
What are the key properties of 1-[4-[2-(7-amino-2,3-dimethoxypyrido[3,4-b]pyrazin-8-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one?
1-[4-[2-(7-amino-2,3-dimethoxypyrido[3,4-b]pyrazin-8-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one has a molecular weight of 477.57 g/mol, XLogP of 2.69, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(7-amino-2,3-dimethoxypyrido[3,4-b]pyrazin-8-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one is sourced from PubChem (CID 159744608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).