N-[3-[(1S)-1-[[6-(3,4-dimethoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide

C27H27N5O3 — CID 91663352

IUPACN-[3-[(1S)-1-[[6-(3,4-dimethoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide
SMILESCOc1ccc(-c2cncc(N[C@@H](C)c3cccc(NC(=O)c4cncc(C)c4)c3)n2)cc1OC
InChIInChI=1S/C27H27N5O3/c1-17-10-21(14-28-13-17)27(33)31-22-7-5-6-19(11-22)18(2)30-26-16-29-15-23(32-26)20-8-9-24(34-3)25(12-20)35-4/h5-16,18H,1-4H3,(H,30,32)(H,31,33)/t18-/m0/s1
InChIKeyJHJNPOSPVGRIAN-SFHVURJKSA-N
MW469.55 g/mol
LogP5.29
Rot. Bonds8

About N-[3-[(1S)-1-[[6-(3,4-dimethoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide

N-[3-[(1S)-1-[[6-(3,4-dimethoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide (PubChem CID 91663352) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is N-[3-[(1S)-1-[[6-(3,4-dimethoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(1S)-1-[[6-(3,4-dimethoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide
PubChem CID91663352
Molecular FormulaC27H27N5O3
Molecular Weight469.55 g/mol
Exact Mass469.21
IUPAC NameN-[3-[(1S)-1-[[6-(3,4-dimethoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide
SMILESCOc1ccc(-c2cncc(N[C@@H](C)c3cccc(NC(=O)c4cncc(C)c4)c3)n2)cc1OC
InChIInChI=1S/C27H27N5O3/c1-17-10-21(14-28-13-17)27(33)31-22-7-5-6-19(11-22)18(2)30-26-16-29-15-23(32-26)20-8-9-24(34-3)25(12-20)35-4/h5-16,18H,1-4H3,(H,30,32)(H,31,33)/t18-/m0/s1
InChIKeyJHJNPOSPVGRIAN-SFHVURJKSA-N
XLogP5.29
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.55
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Bay 61-3606
CID 10200390
N-[3-(1-{[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino}ethyl)phenyl]pyridine-3-carboxamide
CID 135507511
N-{3-[(1S)-1-{[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino}ethyl]phenyl}pyridine-3-carboxamide
CID 135875689
N-(3,4-dimethoxybenzyl)-5-(3,5-dimethylphenyl)-2,3'-bipyridine-3-carboxamide
CID 24896566
Dipyridodiazepinone deriv. 57
CID 463577
Nevirapin 2,4-Disubstituted deriv. 13d
CID 464571
Nevirapin 2,4-Disubstituted deriv. 13g
CID 464573
5-[(4-Fluoranyl-3-Phenoxy-Phenyl)methylamino]-~{n}-Methyl-6-[(1-Pyridin-2-Ylpiperidin-4-Yl)amino]pyridine-3-Carboxamide
CID 122391194
N-{3-[(1R)-1-{[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino}ethyl]phenyl}pyridine-3-carboxamide
CID 135430734
(R)-2-(4-(6-chloropyrazin-2-ylamino)-1-(3,4-dimethoxyphenyl)butyl)-4-(4-ethylpiperazin-1-yl)isoindolin-1-one
CID 45487747
6-(4-methoxybenzylamino)-N-(2-aminophenyl)nicotinamide
CID 9968179
N-(2-Amino-phenyl)-4-{[4-(3,4-dimethoxy-phenyl)-pyrimidin-2-ylamino]-methyl}-benzamide
CID 10004160

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S)-1-[[6-(3,4-dimethoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide?
The IUPAC name of N-[3-[(1S)-1-[[6-(3,4-dimethoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide (CID 91663352) is N-[3-[(1S)-1-[[6-(3,4-dimethoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[3-[(1S)-1-[[6-(3,4-dimethoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide?
The canonical SMILES for N-[3-[(1S)-1-[[6-(3,4-dimethoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide is COc1ccc(-c2cncc(N[C@@H](C)c3cccc(NC(=O)c4cncc(C)c4)c3)n2)cc1OC.
What is the InChIKey of N-[3-[(1S)-1-[[6-(3,4-dimethoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide?
The InChIKey is JHJNPOSPVGRIAN-SFHVURJKSA-N. The full InChI is InChI=1S/C27H27N5O3/c1-17-10-21(14-28-13-17)27(33)31-22-7-5-6-19(11-22)18(2)30-26-16-29-15-23(32-26)20-8-9-24(34-3)25(12-20)35-4/h5-16,18H,1-4H3,(H,30,32)(H,31,33)/t18-/m0/s1.
What are the key properties of N-[3-[(1S)-1-[[6-(3,4-dimethoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide?
N-[3-[(1S)-1-[[6-(3,4-dimethoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide has a molecular weight of 469.55 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1S)-1-[[6-(3,4-dimethoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide is sourced from PubChem (CID 91663352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).