(4R)-5-methoxy-4-methyl-1-[2-(4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-1-one

C20H27N5O3 — CID 145183140

IUPAC(4R)-5-methoxy-4-methyl-1-[2-(4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-1-one
SMILESC=CC(=O)N1CCN(c2cnc3[nH]cc(C(=O)CC[C@@H](C)COC)c3n2)CC1
InChIInChI=1S/C20H27N5O3/c1-4-18(27)25-9-7-24(8-10-25)17-12-22-20-19(23-17)15(11-21-20)16(26)6-5-14(2)13-28-3/h4,11-12,14H,1,5-10,13H2,2-3H3,(H,21,22)/t14-/m1/s1
InChIKeyUDRMUSACEXYWHR-CQSZACIVSA-N
MW385.47 g/mol
LogP2.04
Rot. Bonds8

About (4R)-5-methoxy-4-methyl-1-[2-(4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-1-one

(4R)-5-methoxy-4-methyl-1-[2-(4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-1-one (PubChem CID 145183140) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is (4R)-5-methoxy-4-methyl-1-[2-(4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-1-one.

Molecular Properties

Compound Name(4R)-5-methoxy-4-methyl-1-[2-(4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-1-one
PubChem CID145183140
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Name(4R)-5-methoxy-4-methyl-1-[2-(4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-1-one
SMILESC=CC(=O)N1CCN(c2cnc3[nH]cc(C(=O)CC[C@@H](C)COC)c3n2)CC1
InChIInChI=1S/C20H27N5O3/c1-4-18(27)25-9-7-24(8-10-25)17-12-22-20-19(23-17)15(11-21-20)16(26)6-5-14(2)13-28-3/h4,11-12,14H,1,5-10,13H2,2-3H3,(H,21,22)/t14-/m1/s1
InChIKeyUDRMUSACEXYWHR-CQSZACIVSA-N
XLogP2.04
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 52.04
H-Bond Donors ≤ 51
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 (4R)-5-methoxy-4-methyl-1-[2-(4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-1-one?
The IUPAC name of (4R)-5-methoxy-4-methyl-1-[2-(4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-1-one (CID 145183140) is (4R)-5-methoxy-4-methyl-1-[2-(4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-1-one.
What is the SMILES notation for (4R)-5-methoxy-4-methyl-1-[2-(4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-1-one?
The canonical SMILES for (4R)-5-methoxy-4-methyl-1-[2-(4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-1-one is C=CC(=O)N1CCN(c2cnc3[nH]cc(C(=O)CC[C@@H](C)COC)c3n2)CC1.
What is the InChIKey of (4R)-5-methoxy-4-methyl-1-[2-(4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-1-one?
The InChIKey is UDRMUSACEXYWHR-CQSZACIVSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-4-18(27)25-9-7-24(8-10-25)17-12-22-20-19(23-17)15(11-21-20)16(26)6-5-14(2)13-28-3/h4,11-12,14H,1,5-10,13H2,2-3H3,(H,21,22)/t14-/m1/s1.
What are the key properties of (4R)-5-methoxy-4-methyl-1-[2-(4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-1-one?
(4R)-5-methoxy-4-methyl-1-[2-(4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-1-one has a molecular weight of 385.47 g/mol, XLogP of 2.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-methoxy-4-methyl-1-[2-(4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-1-one is sourced from PubChem (CID 145183140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).