2-[[(4S)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C16H20N6O3 — CID 145183218

IUPAC2-[[(4S)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC=CC(=O)N1CC[C@H](Nc2cnc3[nH]cc(C(N)=O)c3n2)C(OC)C1
InChIInChI=1S/C16H20N6O3/c1-3-13(23)22-5-4-10(11(8-22)25-2)20-12-7-19-16-14(21-12)9(6-18-16)15(17)24/h3,6-7,10-11H,1,4-5,8H2,2H3,(H2,17,24)(H,18,19)(H,20,21)/t10-,11?/m0/s1
InChIKeyFPOLHNQRPINWLH-VUWPPUDQSA-N
MW344.38 g/mol
LogP0.27
Rot. Bonds5

About 2-[[(4S)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

2-[[(4S)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 145183218) has the molecular formula C16H20N6O3 and a molecular weight of 344.38 g/mol. Its IUPAC name is 2-[[(4S)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound Name2-[[(4S)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID145183218
Molecular FormulaC16H20N6O3
Molecular Weight344.38 g/mol
Exact Mass344.16
IUPAC Name2-[[(4S)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC=CC(=O)N1CC[C@H](Nc2cnc3[nH]cc(C(N)=O)c3n2)C(OC)C1
InChIInChI=1S/C16H20N6O3/c1-3-13(23)22-5-4-10(11(8-22)25-2)20-12-7-19-16-14(21-12)9(6-18-16)15(17)24/h3,6-7,10-11H,1,4-5,8H2,2H3,(H2,17,24)(H,18,19)(H,20,21)/t10-,11?/m0/s1
InChIKeyFPOLHNQRPINWLH-VUWPPUDQSA-N
XLogP0.27
TPSA126.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[(3S,4S)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 118116069
2-[[(3R)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 145183170
2-[[(3R,4S)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-(4,4,4-trifluorobutyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 122673972
N-[(2R)-3-methoxy-2-methylpropyl]-2-[[(3S,4R)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 122683076
N-propan-2-yl-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 118116109
N-[(2S)-1-methoxypropan-2-yl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 118116077
N-ethyl-2-[(1-prop-2-enoylpiperidin-3-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 122673913
N-[(1R,2S)-2-fluorocyclopentyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 118115517
2-[(1-prop-2-enoylpiperidin-4-yl)amino]-N-propyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 122674095
N-[(4-methoxyphenyl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 122673859
N-butyl-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 118115928
2-[[(3S,4S)-4-amino-4-cyano-1-prop-2-enoylpyrrolidin-3-yl]amino]-N-(2-methoxyethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 137387043

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of 2-[[(4S)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 145183218) is 2-[[(4S)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for 2-[[(4S)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for 2-[[(4S)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is C=CC(=O)N1CC[C@H](Nc2cnc3[nH]cc(C(N)=O)c3n2)C(OC)C1.
What is the InChIKey of 2-[[(4S)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is FPOLHNQRPINWLH-VUWPPUDQSA-N. The full InChI is InChI=1S/C16H20N6O3/c1-3-13(23)22-5-4-10(11(8-22)25-2)20-12-7-19-16-14(21-12)9(6-18-16)15(17)24/h3,6-7,10-11H,1,4-5,8H2,2H3,(H2,17,24)(H,18,19)(H,20,21)/t10-,11?/m0/s1.
What are the key properties of 2-[[(4S)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
2-[[(4S)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 344.38 g/mol, XLogP of 0.27, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 145183218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).