3-methyl-7-[4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-[4-(prop-2-enoylamino)phenyl]pyrrolo[1,2-a]pyrazine-8-carboxamide

C29H24N6O3 — CID 176889233

IUPAC3-methyl-7-[4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-[4-(prop-2-enoylamino)phenyl]pyrrolo[1,2-a]pyrazine-8-carboxamide
SMILESC=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIInChI=1S/C29H24N6O3/c1-4-24(36)34-21-9-5-20(6-10-21)27-25(26(28(30)37)23-15-32-18(3)16-35(23)27)19-7-11-22(12-8-19)38-29-31-14-13-17(2)33-29/h4-16H,1H2,2-3H3,(H2,30,37)(H,34,36)
InChIKeyCBCBXZCFWNODDR-UHFFFAOYSA-N
MW504.55 g/mol
LogP5.09
Rot. Bonds7

About 3-methyl-7-[4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-[4-(prop-2-enoylamino)phenyl]pyrrolo[1,2-a]pyrazine-8-carboxamide

3-methyl-7-[4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-[4-(prop-2-enoylamino)phenyl]pyrrolo[1,2-a]pyrazine-8-carboxamide (PubChem CID 176889233) has the molecular formula C29H24N6O3 and a molecular weight of 504.55 g/mol. Its IUPAC name is 3-methyl-7-[4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-[4-(prop-2-enoylamino)phenyl]pyrrolo[1,2-a]pyrazine-8-carboxamide.

Molecular Properties

Compound Name3-methyl-7-[4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-[4-(prop-2-enoylamino)phenyl]pyrrolo[1,2-a]pyrazine-8-carboxamide
PubChem CID176889233
Molecular FormulaC29H24N6O3
Molecular Weight504.55 g/mol
Exact Mass504.19
IUPAC Name3-methyl-7-[4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-[4-(prop-2-enoylamino)phenyl]pyrrolo[1,2-a]pyrazine-8-carboxamide
SMILESC=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIInChI=1S/C29H24N6O3/c1-4-24(36)34-21-9-5-20(6-10-21)27-25(26(28(30)37)23-15-32-18(3)16-35(23)27)19-7-11-22(12-8-19)38-29-31-14-13-17(2)33-29/h4-16H,1H2,2-3H3,(H2,30,37)(H,34,36)
InChIKeyCBCBXZCFWNODDR-UHFFFAOYSA-N
XLogP5.09
TPSA124.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.55
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 3-methyl-7-[4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-[4-(prop-2-enoylamino)phenyl]pyrrolo[1,2-a]pyrazine-8-carboxamide?
The IUPAC name of 3-methyl-7-[4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-[4-(prop-2-enoylamino)phenyl]pyrrolo[1,2-a]pyrazine-8-carboxamide (CID 176889233) is 3-methyl-7-[4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-[4-(prop-2-enoylamino)phenyl]pyrrolo[1,2-a]pyrazine-8-carboxamide.
What is the SMILES notation for 3-methyl-7-[4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-[4-(prop-2-enoylamino)phenyl]pyrrolo[1,2-a]pyrazine-8-carboxamide?
The canonical SMILES for 3-methyl-7-[4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-[4-(prop-2-enoylamino)phenyl]pyrrolo[1,2-a]pyrazine-8-carboxamide is C=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1.
What is the InChIKey of 3-methyl-7-[4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-[4-(prop-2-enoylamino)phenyl]pyrrolo[1,2-a]pyrazine-8-carboxamide?
The InChIKey is CBCBXZCFWNODDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N6O3/c1-4-24(36)34-21-9-5-20(6-10-21)27-25(26(28(30)37)23-15-32-18(3)16-35(23)27)19-7-11-22(12-8-19)38-29-31-14-13-17(2)33-29/h4-16H,1H2,2-3H3,(H2,30,37)(H,34,36).
What are the key properties of 3-methyl-7-[4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-[4-(prop-2-enoylamino)phenyl]pyrrolo[1,2-a]pyrazine-8-carboxamide?
3-methyl-7-[4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-[4-(prop-2-enoylamino)phenyl]pyrrolo[1,2-a]pyrazine-8-carboxamide has a molecular weight of 504.55 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-[4-(prop-2-enoylamino)phenyl]pyrrolo[1,2-a]pyrazine-8-carboxamide is sourced from PubChem (CID 176889233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).