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

C19H26N6O3 — CID 118116077

IUPACN-[(2S)-1-methoxypropan-2-yl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC=CC(=O)N1CCC(Nc2cnc3[nH]cc(C(=O)N[C@@H](C)COC)c3n2)CC1
InChIInChI=1S/C19H26N6O3/c1-4-16(26)25-7-5-13(6-8-25)23-15-10-21-18-17(24-15)14(9-20-18)19(27)22-12(2)11-28-3/h4,9-10,12-13H,1,5-8,11H2,2-3H3,(H,20,21)(H,22,27)(H,23,24)/t12-/m0/s1
InChIKeyBAFCLFHZMCGDDF-LBPRGKRZSA-N
MW386.46 g/mol
LogP1.31
Rot. Bonds7

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

N-[(2S)-1-methoxypropan-2-yl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 118116077) has the molecular formula C19H26N6O3 and a molecular weight of 386.46 g/mol. Its IUPAC name is N-[(2S)-1-methoxypropan-2-yl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-methoxypropan-2-yl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID118116077
Molecular FormulaC19H26N6O3
Molecular Weight386.46 g/mol
Exact Mass386.21
IUPAC NameN-[(2S)-1-methoxypropan-2-yl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC=CC(=O)N1CCC(Nc2cnc3[nH]cc(C(=O)N[C@@H](C)COC)c3n2)CC1
InChIInChI=1S/C19H26N6O3/c1-4-16(26)25-7-5-13(6-8-25)23-15-10-21-18-17(24-15)14(9-20-18)19(27)22-12(2)11-28-3/h4,9-10,12-13H,1,5-8,11H2,2-3H3,(H,20,21)(H,22,27)(H,23,24)/t12-/m0/s1
InChIKeyBAFCLFHZMCGDDF-LBPRGKRZSA-N
XLogP1.31
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-methoxypropan-2-yl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-[(2S)-1-methoxypropan-2-yl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 118116077) is N-[(2S)-1-methoxypropan-2-yl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-[(2S)-1-methoxypropan-2-yl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-[(2S)-1-methoxypropan-2-yl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is C=CC(=O)N1CCC(Nc2cnc3[nH]cc(C(=O)N[C@@H](C)COC)c3n2)CC1.
What is the InChIKey of N-[(2S)-1-methoxypropan-2-yl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is BAFCLFHZMCGDDF-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H26N6O3/c1-4-16(26)25-7-5-13(6-8-25)23-15-10-21-18-17(24-15)14(9-20-18)19(27)22-12(2)11-28-3/h4,9-10,12-13H,1,5-8,11H2,2-3H3,(H,20,21)(H,22,27)(H,23,24)/t12-/m0/s1.
What are the key properties of N-[(2S)-1-methoxypropan-2-yl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-[(2S)-1-methoxypropan-2-yl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 386.46 g/mol, XLogP of 1.31, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-methoxypropan-2-yl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 118116077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).