N-propan-2-yl-2-[(1-prop-2-enoylazetidin-3-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C16H20N6O2 — CID 118116002

IUPACN-propan-2-yl-2-[(1-prop-2-enoylazetidin-3-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC=CC(=O)N1CC(Nc2cnc3[nH]cc(C(=O)NC(C)C)c3n2)C1
InChIInChI=1S/C16H20N6O2/c1-4-13(23)22-7-10(8-22)20-12-6-18-15-14(21-12)11(5-17-15)16(24)19-9(2)3/h4-6,9-10H,1,7-8H2,2-3H3,(H,17,18)(H,19,24)(H,20,21)
InChIKeyJQSIDKLDARXUHP-UHFFFAOYSA-N
MW328.38 g/mol
LogP0.90
Rot. Bonds5

About N-propan-2-yl-2-[(1-prop-2-enoylazetidin-3-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

N-propan-2-yl-2-[(1-prop-2-enoylazetidin-3-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 118116002) has the molecular formula C16H20N6O2 and a molecular weight of 328.38 g/mol. Its IUPAC name is N-propan-2-yl-2-[(1-prop-2-enoylazetidin-3-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-propan-2-yl-2-[(1-prop-2-enoylazetidin-3-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID118116002
Molecular FormulaC16H20N6O2
Molecular Weight328.38 g/mol
Exact Mass328.16
IUPAC NameN-propan-2-yl-2-[(1-prop-2-enoylazetidin-3-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC=CC(=O)N1CC(Nc2cnc3[nH]cc(C(=O)NC(C)C)c3n2)C1
InChIInChI=1S/C16H20N6O2/c1-4-13(23)22-7-10(8-22)20-12-6-18-15-14(21-12)11(5-17-15)16(24)19-9(2)3/h4-6,9-10H,1,7-8H2,2-3H3,(H,17,18)(H,19,24)(H,20,21)
InChIKeyJQSIDKLDARXUHP-UHFFFAOYSA-N
XLogP0.90
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-2-[(1-prop-2-enoylazetidin-3-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-propan-2-yl-2-[(1-prop-2-enoylazetidin-3-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 118116002) is N-propan-2-yl-2-[(1-prop-2-enoylazetidin-3-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-propan-2-yl-2-[(1-prop-2-enoylazetidin-3-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-propan-2-yl-2-[(1-prop-2-enoylazetidin-3-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is C=CC(=O)N1CC(Nc2cnc3[nH]cc(C(=O)NC(C)C)c3n2)C1.
What is the InChIKey of N-propan-2-yl-2-[(1-prop-2-enoylazetidin-3-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is JQSIDKLDARXUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O2/c1-4-13(23)22-7-10(8-22)20-12-6-18-15-14(21-12)11(5-17-15)16(24)19-9(2)3/h4-6,9-10H,1,7-8H2,2-3H3,(H,17,18)(H,19,24)(H,20,21).
What are the key properties of N-propan-2-yl-2-[(1-prop-2-enoylazetidin-3-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-propan-2-yl-2-[(1-prop-2-enoylazetidin-3-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 328.38 g/mol, XLogP of 0.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-2-[(1-prop-2-enoylazetidin-3-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 118116002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).