N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-5-(4-cyanophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide

C38H35N5O5 — CID 129300293

IUPACN-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-5-(4-cyanophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
SMILESCOc1ccc(-c2cnc(N)c(-c3ccc(NC(=O)c4cn(CC5CCOCC5)cc(-c5ccc(C#N)cc5)c4=O)cc3)c2)cc1OC
InChIInChI=1S/C38H35N5O5/c1-46-34-12-9-28(18-35(34)47-2)29-17-31(37(40)41-20-29)26-7-10-30(11-8-26)42-38(45)33-23-43(21-25-13-15-48-16-14-25)22-32(36(33)44)27-5-3-24(19-39)4-6-27/h3-12,17-18,20,22-23,25H,13-16,21H2,1-2H3,(H2,40,41)(H,42,45)
InChIKeyYMTHAEJSAYDNMO-UHFFFAOYSA-N
MW641.73 g/mol
LogP6.39
Rot. Bonds9

About N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-5-(4-cyanophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide

N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-5-(4-cyanophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide (PubChem CID 129300293) has the molecular formula C38H35N5O5 and a molecular weight of 641.73 g/mol. Its IUPAC name is N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-5-(4-cyanophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-5-(4-cyanophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
PubChem CID129300293
Molecular FormulaC38H35N5O5
Molecular Weight641.73 g/mol
Exact Mass641.26
IUPAC NameN-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-5-(4-cyanophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
SMILESCOc1ccc(-c2cnc(N)c(-c3ccc(NC(=O)c4cn(CC5CCOCC5)cc(-c5ccc(C#N)cc5)c4=O)cc3)c2)cc1OC
InChIInChI=1S/C38H35N5O5/c1-46-34-12-9-28(18-35(34)47-2)29-17-31(37(40)41-20-29)26-7-10-30(11-8-26)42-38(45)33-23-43(21-25-13-15-48-16-14-25)22-32(36(33)44)27-5-3-24(19-39)4-6-27/h3-12,17-18,20,22-23,25H,13-16,21H2,1-2H3,(H2,40,41)(H,42,45)
InChIKeyYMTHAEJSAYDNMO-UHFFFAOYSA-N
XLogP6.39
TPSA141.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.73
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-5-(4-cyanophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide with MolForge

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Related Compounds

(R)-N-(4-(5-(4-((1,4-Dioxan-2-yl)methoxy)-3-methoxyphenyl)-2-aminopyridin-3-yl)-3-fluorophenyl)-5-methyl-4'-oxo-1'-((tetrahydro-2H-pyran-4-yl)methyl)-1',4'-dihydro-[2,3'-bipyridine]-5'-carboxamide
CID 129110632
US11208403, Example 58
CID 129110671
US11208403, Example 121
CID 129110677
US11208403, Example 68
CID 129110680
US11208403, Example 87
CID 129135073
US11208403, Example 36
CID 129135505
US11208403, Example 32
CID 129135518
US11208403, Example 30
CID 129135616
US11208403, Example 5
CID 129135640
US11208403, Example 31
CID 129135650
US11208403, Example 63
CID 129135663
US11208403, Example 35
CID 129135759

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-5-(4-cyanophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?
The IUPAC name of N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-5-(4-cyanophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide (CID 129300293) is N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-5-(4-cyanophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-5-(4-cyanophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?
The canonical SMILES for N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-5-(4-cyanophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide is COc1ccc(-c2cnc(N)c(-c3ccc(NC(=O)c4cn(CC5CCOCC5)cc(-c5ccc(C#N)cc5)c4=O)cc3)c2)cc1OC.
What is the InChIKey of N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-5-(4-cyanophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?
The InChIKey is YMTHAEJSAYDNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35N5O5/c1-46-34-12-9-28(18-35(34)47-2)29-17-31(37(40)41-20-29)26-7-10-30(11-8-26)42-38(45)33-23-43(21-25-13-15-48-16-14-25)22-32(36(33)44)27-5-3-24(19-39)4-6-27/h3-12,17-18,20,22-23,25H,13-16,21H2,1-2H3,(H2,40,41)(H,42,45).
What are the key properties of N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-5-(4-cyanophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?
N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-5-(4-cyanophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide has a molecular weight of 641.73 g/mol, XLogP of 6.39, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-5-(4-cyanophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide is sourced from PubChem (CID 129300293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).