N-[(5-chloro-2-pyridinyl)methyl]-2-(4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C20H20ClN7O2 — CID 137386989

IUPACN-[(5-chloro-2-pyridinyl)methyl]-2-(4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC=CC(=O)N1CCN(c2cnc3[nH]cc(C(=O)NCc4ccc(Cl)cn4)c3n2)CC1
InChIInChI=1S/C20H20ClN7O2/c1-2-17(29)28-7-5-27(6-8-28)16-12-24-19-18(26-16)15(11-23-19)20(30)25-10-14-4-3-13(21)9-22-14/h2-4,9,11-12H,1,5-8,10H2,(H,23,24)(H,25,30)
InChIKeyDQYDIGJOMXYTCZ-UHFFFAOYSA-N
MW425.88 g/mol
LogP1.77
Rot. Bonds5

About N-[(5-chloro-2-pyridinyl)methyl]-2-(4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

N-[(5-chloro-2-pyridinyl)methyl]-2-(4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 137386989) has the molecular formula C20H20ClN7O2 and a molecular weight of 425.88 g/mol. Its IUPAC name is N-[(5-chloro-2-pyridinyl)methyl]-2-(4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[(5-chloro-2-pyridinyl)methyl]-2-(4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID137386989
Molecular FormulaC20H20ClN7O2
Molecular Weight425.88 g/mol
Exact Mass425.14
IUPAC NameN-[(5-chloro-2-pyridinyl)methyl]-2-(4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC=CC(=O)N1CCN(c2cnc3[nH]cc(C(=O)NCc4ccc(Cl)cn4)c3n2)CC1
InChIInChI=1S/C20H20ClN7O2/c1-2-17(29)28-7-5-27(6-8-28)16-12-24-19-18(26-16)15(11-23-19)20(30)25-10-14-4-3-13(21)9-22-14/h2-4,9,11-12H,1,5-8,10H2,(H,23,24)(H,25,30)
InChIKeyDQYDIGJOMXYTCZ-UHFFFAOYSA-N
XLogP1.77
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.88
LogP ≤ 51.77
H-Bond Donors ≤ 52
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-[(5-chloro-2-pyridinyl)methyl]-2-(4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-[(5-chloro-2-pyridinyl)methyl]-2-(4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 137386989) is N-[(5-chloro-2-pyridinyl)methyl]-2-(4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-[(5-chloro-2-pyridinyl)methyl]-2-(4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-[(5-chloro-2-pyridinyl)methyl]-2-(4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is C=CC(=O)N1CCN(c2cnc3[nH]cc(C(=O)NCc4ccc(Cl)cn4)c3n2)CC1.
What is the InChIKey of N-[(5-chloro-2-pyridinyl)methyl]-2-(4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is DQYDIGJOMXYTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN7O2/c1-2-17(29)28-7-5-27(6-8-28)16-12-24-19-18(26-16)15(11-23-19)20(30)25-10-14-4-3-13(21)9-22-14/h2-4,9,11-12H,1,5-8,10H2,(H,23,24)(H,25,30).
What are the key properties of N-[(5-chloro-2-pyridinyl)methyl]-2-(4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-[(5-chloro-2-pyridinyl)methyl]-2-(4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 425.88 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-pyridinyl)methyl]-2-(4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 137386989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).