N-[2-[2-[(3-chloro-4-fluorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]acetamide

C24H22ClFN6O3 — CID 25094313

IUPACN-[2-[2-[(3-chloro-4-fluorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]acetamide
SMILESCOc1ccc(-c2nc3cnc(NCc4ccc(F)c(Cl)c4)nc3n(CCNC(C)=O)c2=O)cc1
InChIInChI=1S/C24H22ClFN6O3/c1-14(33)27-9-10-32-22-20(30-21(23(32)34)16-4-6-17(35-2)7-5-16)13-29-24(31-22)28-12-15-3-8-19(26)18(25)11-15/h3-8,11,13H,9-10,12H2,1-2H3,(H,27,33)(H,28,29,31)
InChIKeyYGYDDUATNWKRHV-UHFFFAOYSA-N
MW496.93 g/mol
LogP3.40
Rot. Bonds8

About N-[2-[2-[(3-chloro-4-fluorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]acetamide

N-[2-[2-[(3-chloro-4-fluorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]acetamide (PubChem CID 25094313) has the molecular formula C24H22ClFN6O3 and a molecular weight of 496.93 g/mol. Its IUPAC name is N-[2-[2-[(3-chloro-4-fluorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-[(3-chloro-4-fluorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]acetamide
PubChem CID25094313
Molecular FormulaC24H22ClFN6O3
Molecular Weight496.93 g/mol
Exact Mass496.14
IUPAC NameN-[2-[2-[(3-chloro-4-fluorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]acetamide
SMILESCOc1ccc(-c2nc3cnc(NCc4ccc(F)c(Cl)c4)nc3n(CCNC(C)=O)c2=O)cc1
InChIInChI=1S/C24H22ClFN6O3/c1-14(33)27-9-10-32-22-20(30-21(23(32)34)16-4-6-17(35-2)7-5-16)13-29-24(31-22)28-12-15-3-8-19(26)18(25)11-15/h3-8,11,13H,9-10,12H2,1-2H3,(H,27,33)(H,28,29,31)
InChIKeyYGYDDUATNWKRHV-UHFFFAOYSA-N
XLogP3.40
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.93
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-(2,6-Dichlorophenyl)-2-((4-(2-(diethylamino)ethoxy)phenyl)amino)-8-methylpyrido(2,3-d)pyrimidin-7(8H)-one
CID 5311382
6-(2,6-dichlorophenyl)-2-({4-[2-(diethylamino)ethoxy]phenyl}amino)-8-ethyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327909
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 41
CID 5327888
6-(2,6-dichlorophenyl)-2-[(2-methoxyphenyl)amino]-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327894
6-(2,6-dichlorophenyl)-2-[(3-methoxyphenyl)amino]-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327895
6-(2,6-Dichlorophenyl)-2-(4-methoxyphenylamino)-8-methyl-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327896
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 53
CID 5327899
2-[4-(2-Aminoethoxy)anilino]-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 5327904
6-(2,6-dichlorophenyl)-2-[(4-ethoxyphenyl)amino]-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330525
N-[2-(4-{[6-(2,6-dichlorophenyl)-8-methyl-7-oxo-7H,8H-pyrido[2,3-d]pyrimidin-2-yl]amino}phenoxy)ethyl]-N-ethylacetamide
CID 5330526
PD 166285
CID 9916391
6-(2,6-dichlorophenyl)-2-({4-[2-(ethylamino)ethoxy]phenyl}amino)-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327905

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(3-chloro-4-fluorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]acetamide?
The IUPAC name of N-[2-[2-[(3-chloro-4-fluorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]acetamide (CID 25094313) is N-[2-[2-[(3-chloro-4-fluorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[2-[(3-chloro-4-fluorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[2-[(3-chloro-4-fluorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]acetamide is COc1ccc(-c2nc3cnc(NCc4ccc(F)c(Cl)c4)nc3n(CCNC(C)=O)c2=O)cc1.
What is the InChIKey of N-[2-[2-[(3-chloro-4-fluorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]acetamide?
The InChIKey is YGYDDUATNWKRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN6O3/c1-14(33)27-9-10-32-22-20(30-21(23(32)34)16-4-6-17(35-2)7-5-16)13-29-24(31-22)28-12-15-3-8-19(26)18(25)11-15/h3-8,11,13H,9-10,12H2,1-2H3,(H,27,33)(H,28,29,31).
What are the key properties of N-[2-[2-[(3-chloro-4-fluorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]acetamide?
N-[2-[2-[(3-chloro-4-fluorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]acetamide has a molecular weight of 496.93 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(3-chloro-4-fluorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]acetamide is sourced from PubChem (CID 25094313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).