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

C19H26N6O3 — CID 118116066

IUPAC2-[[(3R,4S)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC=CC(=O)N1CC[C@H](Nc2cnc3[nH]cc(C(=O)NC(C)C)c3n2)[C@H](OC)C1
InChIInChI=1S/C19H26N6O3/c1-5-16(26)25-7-6-13(14(10-25)28-4)23-15-9-21-18-17(24-15)12(8-20-18)19(27)22-11(2)3/h5,8-9,11,13-14H,1,6-7,10H2,2-4H3,(H,20,21)(H,22,27)(H,23,24)/t13-,14+/m0/s1
InChIKeyBJTUBRVTALQZGA-UONOGXRCSA-N
MW386.46 g/mol
LogP1.31
Rot. Bonds6

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

2-[[(3R,4S)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 118116066) has the molecular formula C19H26N6O3 and a molecular weight of 386.46 g/mol. Its IUPAC name is 2-[[(3R,4S)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound Name2-[[(3R,4S)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID118116066
Molecular FormulaC19H26N6O3
Molecular Weight386.46 g/mol
Exact Mass386.21
IUPAC Name2-[[(3R,4S)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC=CC(=O)N1CC[C@H](Nc2cnc3[nH]cc(C(=O)NC(C)C)c3n2)[C@H](OC)C1
InChIInChI=1S/C19H26N6O3/c1-5-16(26)25-7-6-13(14(10-25)28-4)23-15-9-21-18-17(24-15)12(8-20-18)19(27)22-11(2)3/h5,8-9,11,13-14H,1,6-7,10H2,2-4H3,(H,20,21)(H,22,27)(H,23,24)/t13-,14+/m0/s1
InChIKeyBJTUBRVTALQZGA-UONOGXRCSA-N
XLogP1.31
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[(3R,4S)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,4S)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of 2-[[(3R,4S)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 118116066) is 2-[[(3R,4S)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for 2-[[(3R,4S)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for 2-[[(3R,4S)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is C=CC(=O)N1CC[C@H](Nc2cnc3[nH]cc(C(=O)NC(C)C)c3n2)[C@H](OC)C1.
What is the InChIKey of 2-[[(3R,4S)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is BJTUBRVTALQZGA-UONOGXRCSA-N. The full InChI is InChI=1S/C19H26N6O3/c1-5-16(26)25-7-6-13(14(10-25)28-4)23-15-9-21-18-17(24-15)12(8-20-18)19(27)22-11(2)3/h5,8-9,11,13-14H,1,6-7,10H2,2-4H3,(H,20,21)(H,22,27)(H,23,24)/t13-,14+/m0/s1.
What are the key properties of 2-[[(3R,4S)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
2-[[(3R,4S)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 386.46 g/mol, XLogP of 1.31, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,4S)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 118116066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).