3-amino-6-[4-(8-methyl-5-oxo-8-sulfanylnonan-2-yl)oxyphenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide

C30H38N6O4S — CID 167567544

IUPAC3-amino-6-[4-(8-methyl-5-oxo-8-sulfanylnonan-2-yl)oxyphenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide
SMILESCC(CCC(=O)CCC(C)(C)S)Oc1ccc(-c2cnc(N)c(C(=O)Nc3cnccc3N3CCOCC3)n2)cc1
InChIInChI=1S/C30H38N6O4S/c1-20(4-7-22(37)10-12-30(2,3)41)40-23-8-5-21(6-9-23)24-19-33-28(31)27(34-24)29(38)35-25-18-32-13-11-26(25)36-14-16-39-17-15-36/h5-6,8-9,11,13,18-20,41H,4,7,10,12,14-17H2,1-3H3,(H2,31,33)(H,35,38)
InChIKeyFMCGQUPAKOVTNV-UHFFFAOYSA-N
MW578.74 g/mol
LogP4.81
Rot. Bonds12

About 3-amino-6-[4-(8-methyl-5-oxo-8-sulfanylnonan-2-yl)oxyphenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide

3-amino-6-[4-(8-methyl-5-oxo-8-sulfanylnonan-2-yl)oxyphenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide (PubChem CID 167567544) has the molecular formula C30H38N6O4S and a molecular weight of 578.74 g/mol. Its IUPAC name is 3-amino-6-[4-(8-methyl-5-oxo-8-sulfanylnonan-2-yl)oxyphenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-[4-(8-methyl-5-oxo-8-sulfanylnonan-2-yl)oxyphenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide
PubChem CID167567544
Molecular FormulaC30H38N6O4S
Molecular Weight578.74 g/mol
Exact Mass578.27
IUPAC Name3-amino-6-[4-(8-methyl-5-oxo-8-sulfanylnonan-2-yl)oxyphenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide
SMILESCC(CCC(=O)CCC(C)(C)S)Oc1ccc(-c2cnc(N)c(C(=O)Nc3cnccc3N3CCOCC3)n2)cc1
InChIInChI=1S/C30H38N6O4S/c1-20(4-7-22(37)10-12-30(2,3)41)40-23-8-5-21(6-9-23)24-19-33-28(31)27(34-24)29(38)35-25-18-32-13-11-26(25)36-14-16-39-17-15-36/h5-6,8-9,11,13,18-20,41H,4,7,10,12,14-17H2,1-3H3,(H2,31,33)(H,35,38)
InChIKeyFMCGQUPAKOVTNV-UHFFFAOYSA-N
XLogP4.81
TPSA132.56 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.74
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

CID 174022933
CID 174022933
3-amino-6-[4-(aminomethyl)phenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide
CID 137357434
3-amino-6-[4-[(1-iodopiperidin-4-yl)-methylamino]phenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide
CID 167178633
CID 174022831
CID 174022831
tert-butyl 6-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 156743361
(3S,4R)-4-[4-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]phenyl]pyrrolidine-3-carboxylic acid
CID 167178609
3-amino-6-(3-methoxy-2,3-dihydro-1H-inden-5-yl)-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide
CID 167697728
3-amino-6-(4-iodo-2,3-dihydro-1,4-benzoxazin-7-yl)-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide
CID 167178628
3-amino-6-[4-[[[(2S)-1-iodopyrrolidine-2-carbonyl]amino]methyl]phenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide
CID 167178568
CID 174022880
CID 174022880
3-amino-6-(1-methoxy-2,3-dihydro-1H-inden-5-yl)-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide
CID 167710858
benzyl N-[2-[3-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]phenoxy]ethyl]carbamate;ethane
CID 156743329

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[4-(8-methyl-5-oxo-8-sulfanylnonan-2-yl)oxyphenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-[4-(8-methyl-5-oxo-8-sulfanylnonan-2-yl)oxyphenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide (CID 167567544) is 3-amino-6-[4-(8-methyl-5-oxo-8-sulfanylnonan-2-yl)oxyphenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-[4-(8-methyl-5-oxo-8-sulfanylnonan-2-yl)oxyphenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-[4-(8-methyl-5-oxo-8-sulfanylnonan-2-yl)oxyphenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide is CC(CCC(=O)CCC(C)(C)S)Oc1ccc(-c2cnc(N)c(C(=O)Nc3cnccc3N3CCOCC3)n2)cc1.
What is the InChIKey of 3-amino-6-[4-(8-methyl-5-oxo-8-sulfanylnonan-2-yl)oxyphenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide?
The InChIKey is FMCGQUPAKOVTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O4S/c1-20(4-7-22(37)10-12-30(2,3)41)40-23-8-5-21(6-9-23)24-19-33-28(31)27(34-24)29(38)35-25-18-32-13-11-26(25)36-14-16-39-17-15-36/h5-6,8-9,11,13,18-20,41H,4,7,10,12,14-17H2,1-3H3,(H2,31,33)(H,35,38).
What are the key properties of 3-amino-6-[4-(8-methyl-5-oxo-8-sulfanylnonan-2-yl)oxyphenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide?
3-amino-6-[4-(8-methyl-5-oxo-8-sulfanylnonan-2-yl)oxyphenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide has a molecular weight of 578.74 g/mol, XLogP of 4.81, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[4-(8-methyl-5-oxo-8-sulfanylnonan-2-yl)oxyphenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide is sourced from PubChem (CID 167567544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).