N-[(1S,2R)-2-aminocyclohexyl]-2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C22H24N6O3 — CID 118641797

IUPACN-[(1S,2R)-2-aminocyclohexyl]-2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC=CC(=O)Nc1cccc(Oc2cnc3[nH]cc(C(=O)N[C@H]4CCCC[C@H]4N)c3n2)c1
InChIInChI=1S/C22H24N6O3/c1-2-18(29)26-13-6-5-7-14(10-13)31-19-12-25-21-20(28-19)15(11-24-21)22(30)27-17-9-4-3-8-16(17)23/h2,5-7,10-12,16-17H,1,3-4,8-9,23H2,(H,24,25)(H,26,29)(H,27,30)/t16-,17+/m1/s1
InChIKeyYSLFAUAHBGHKIS-SJORKVTESA-N
MW420.47 g/mol
LogP2.87
Rot. Bonds6

About N-[(1S,2R)-2-aminocyclohexyl]-2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

N-[(1S,2R)-2-aminocyclohexyl]-2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 118641797) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is N-[(1S,2R)-2-aminocyclohexyl]-2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-aminocyclohexyl]-2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID118641797
Molecular FormulaC22H24N6O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC NameN-[(1S,2R)-2-aminocyclohexyl]-2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC=CC(=O)Nc1cccc(Oc2cnc3[nH]cc(C(=O)N[C@H]4CCCC[C@H]4N)c3n2)c1
InChIInChI=1S/C22H24N6O3/c1-2-18(29)26-13-6-5-7-14(10-13)31-19-12-25-21-20(28-19)15(11-24-21)22(30)27-17-9-4-3-8-16(17)23/h2,5-7,10-12,16-17H,1,3-4,8-9,23H2,(H,24,25)(H,26,29)(H,27,30)/t16-,17+/m1/s1
InChIKeyYSLFAUAHBGHKIS-SJORKVTESA-N
XLogP2.87
TPSA135.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[7-[2-(cyclobutylamino)-2-oxoethyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118641500
N-[3-[[7-[4-(aminomethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118641812
N-[3-[[7-(1-cyclopropylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118641494
N-[3-[[7-(1,2,3,6-tetrahydropyridin-4-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118641778
2-fluoro-4-[2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide
CID 118641701
N-[3-[[7-(4-amino-6-oxo-1H-pyridin-2-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118641657
N-[3-[[7-[6-(1H-pyrazol-4-yl)-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118641640
N-[3-[[7-(6-pyridin-4-yl-3-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118641473
N-[3-[[7-(1H-indazol-6-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118641773
N-[3-[[7-[3-[(2-methoxyacetyl)amino]phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118641653
N-[3-[[7-[1-(3-cyanopropanoyl)piperidin-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118641559
N-[3-[[7-(4-fluoro-3-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118627698

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-aminocyclohexyl]-2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-[(1S,2R)-2-aminocyclohexyl]-2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 118641797) is N-[(1S,2R)-2-aminocyclohexyl]-2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-[(1S,2R)-2-aminocyclohexyl]-2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-[(1S,2R)-2-aminocyclohexyl]-2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is C=CC(=O)Nc1cccc(Oc2cnc3[nH]cc(C(=O)N[C@H]4CCCC[C@H]4N)c3n2)c1.
What is the InChIKey of N-[(1S,2R)-2-aminocyclohexyl]-2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is YSLFAUAHBGHKIS-SJORKVTESA-N. The full InChI is InChI=1S/C22H24N6O3/c1-2-18(29)26-13-6-5-7-14(10-13)31-19-12-25-21-20(28-19)15(11-24-21)22(30)27-17-9-4-3-8-16(17)23/h2,5-7,10-12,16-17H,1,3-4,8-9,23H2,(H,24,25)(H,26,29)(H,27,30)/t16-,17+/m1/s1.
What are the key properties of N-[(1S,2R)-2-aminocyclohexyl]-2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-[(1S,2R)-2-aminocyclohexyl]-2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 420.47 g/mol, XLogP of 2.87, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-aminocyclohexyl]-2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 118641797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).