N-propan-2-yl-2-[[3-(prop-2-enoylamino)cyclobutyl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C17H22N6O2 — CID 118115839

IUPACN-propan-2-yl-2-[[3-(prop-2-enoylamino)cyclobutyl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC=CC(=O)NC1CC(Nc2cnc3[nH]cc(C(=O)NC(C)C)c3n2)C1
InChIInChI=1S/C17H22N6O2/c1-4-14(24)22-11-5-10(6-11)21-13-8-19-16-15(23-13)12(7-18-16)17(25)20-9(2)3/h4,7-11H,1,5-6H2,2-3H3,(H,18,19)(H,20,25)(H,21,23)(H,22,24)
InChIKeyMFKINBNCXDWIBB-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.34
Rot. Bonds6

About N-propan-2-yl-2-[[3-(prop-2-enoylamino)cyclobutyl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

N-propan-2-yl-2-[[3-(prop-2-enoylamino)cyclobutyl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 118115839) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is N-propan-2-yl-2-[[3-(prop-2-enoylamino)cyclobutyl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-propan-2-yl-2-[[3-(prop-2-enoylamino)cyclobutyl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID118115839
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC NameN-propan-2-yl-2-[[3-(prop-2-enoylamino)cyclobutyl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC=CC(=O)NC1CC(Nc2cnc3[nH]cc(C(=O)NC(C)C)c3n2)C1
InChIInChI=1S/C17H22N6O2/c1-4-14(24)22-11-5-10(6-11)21-13-8-19-16-15(23-13)12(7-18-16)17(25)20-9(2)3/h4,7-11H,1,5-6H2,2-3H3,(H,18,19)(H,20,25)(H,21,23)(H,22,24)
InChIKeyMFKINBNCXDWIBB-UHFFFAOYSA-N
XLogP1.34
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 44192904
CID 44192904
CID 53385838
CID 53385838
CID 54673259
CID 54673259
CID 54674990
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CID 53386309
CID 53386309
CID 53386418
CID 53386418
CID 53386421
CID 53386421
CID 54589404
CID 54589404
CID 53385837
CID 53385837
CID 53385938
CID 53385938
CID 53385939
CID 53385939
CID 53386254
CID 53386254

Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-2-[[3-(prop-2-enoylamino)cyclobutyl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-propan-2-yl-2-[[3-(prop-2-enoylamino)cyclobutyl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 118115839) is N-propan-2-yl-2-[[3-(prop-2-enoylamino)cyclobutyl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-propan-2-yl-2-[[3-(prop-2-enoylamino)cyclobutyl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-propan-2-yl-2-[[3-(prop-2-enoylamino)cyclobutyl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is C=CC(=O)NC1CC(Nc2cnc3[nH]cc(C(=O)NC(C)C)c3n2)C1.
What is the InChIKey of N-propan-2-yl-2-[[3-(prop-2-enoylamino)cyclobutyl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is MFKINBNCXDWIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-4-14(24)22-11-5-10(6-11)21-13-8-19-16-15(23-13)12(7-18-16)17(25)20-9(2)3/h4,7-11H,1,5-6H2,2-3H3,(H,18,19)(H,20,25)(H,21,23)(H,22,24).
What are the key properties of N-propan-2-yl-2-[[3-(prop-2-enoylamino)cyclobutyl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-propan-2-yl-2-[[3-(prop-2-enoylamino)cyclobutyl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 342.40 g/mol, XLogP of 1.34, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-2-[[3-(prop-2-enoylamino)cyclobutyl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 118115839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).